An official website of the United States government

CID 2603197

PubChem CID
2603197
Structure
CID 2603197_small.png
Molecular Formula
Status
Non-live
Molecular Weight
425.3 g/mol
Dates
  • Create:
    2005-07-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2603197.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C18H15Cl2FN4OS/c1-10(17(26)22-15-8-7-13(21)9-14(15)20)27-18-24-23-16(25(18)2)11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,22,26)/t10-/m1/s1

2.1.3 InChIKey

ZJJFFPHMLHDSOV-SNVBAGLBSA-N

2.1.4 SMILES

C[C@H](C(=O)NC1=C(C=C(C=C1)F)Cl)SC2=NN=C(N2C)C3=CC=C(C=C3)Cl

2.2 Molecular Formula

C18H15Cl2FN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
425.3 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
424.0327658 g/mol
Property Name
Monoisotopic Mass
Property Value
424.0327658 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
512
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS