CID 2648890
PubChem CID
2648890
Structure
Molecular Formula
Status
Non-live
Molecular Weight
389.9 g/mol
Dates
- Create:2005-07-16
Chemical Structure Depiction
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
InChI=1S/C18H16ClN3O3S/c1-2-22-17(11-3-5-12(19)6-4-11)20-21-18(22)26-10-16(25)14-8-7-13(23)9-15(14)24/h3-9,23-24H,2,10H2,1H3
PJTHGUIKDUBLLA-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)Cl
C18H16ClN3O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
389.9 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
389.0600902 g/mol
Property Name
Monoisotopic Mass
Property Value
389.0600902 g/mol
Property Name
Topological Polar Surface Area
Property Value
114 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
479
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
Old substance
Old substance
Old substance
Old substance
Old substance
CONTENTS