An official website of the United States government

(S)-penconazole

PubChem CID
40427894
Structure
(S)-penconazole_small.png
(S)-penconazole_3D_Structure.png
(S)-penconazole__Crystal_Structure.png
Molecular Formula
Synonyms
  • (S)-penconazole
  • CHEBI:83995
  • Q27157370
  • 1-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole
Molecular Weight
284.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-05-30
  • Modify:
    2025-02-01
Description
(S)-penconazole is a 1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole that is the (S)-enantiomer of penconazole. It is an enantiomer of a (R)-penconazole.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-penconazole.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Rizzoli, Corrado; Marku, Elda; Greci, Lucedio. 1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole. Acta Crystallographica Section E 2009;65(4):o663-. DOI: 10.1107/S1600536809007120
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
C 1 2/c 1
Hall space group symbol
-C 2yc
Space group number
15
a
25.083 Å
b
10.763 Å
c
11.206 Å
α
90.00 °
β
105.654 °
γ
90.00 °
Z
8
Z'
1
Residual factor
0.1030

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

WKBPZYKAUNRMKP-SNVBAGLBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCC[C@H](CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H15Cl2N3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
283.0643029 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
283.0643029 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
30.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
252
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS