1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one

C12H12ClN3OS — CID 828528

IUPAC1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C12H12ClN3OS/c1-3-10(17)16-12(18-2)14-11(15-16)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKeyFOVVBQGJNFWDHB-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.37
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one

1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 828528) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID828528
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C12H12ClN3OS/c1-3-10(17)16-12(18-2)14-11(15-16)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKeyFOVVBQGJNFWDHB-UHFFFAOYSA-N
XLogP3.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 135400063
3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
3-(4-Chlorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 3044469
3-(4-chlorophenyl)-1-(ethylsulfonyl)-5-(methylthio)-1H-1,2,4-triazole
CID 828742
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-
CID 208016
1H-1,2,4-Triazole, 1-acetyl-3-(p-chlorophenyl)-5-methyl-
CID 3050487
4H-1,2,4-Triazole, 3-(2-chlorophenyl)-4-methyl-5-(methylthio)-
CID 3088012
[3-(4-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 828532
1-butyryl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 828558

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one (CID 828528) is 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is FOVVBQGJNFWDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-3-10(17)16-12(18-2)14-11(15-16)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one?
1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 281.77 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 828528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).