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

C16H12ClN3OS — CID 828532

IUPAC[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C16H12ClN3OS/c1-22-16-18-14(11-7-9-13(17)10-8-11)19-20(16)15(21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyMRAAINIKTLQAMC-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.01
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 828532) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID828532
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C16H12ClN3OS/c1-22-16-18-14(11-7-9-13(17)10-8-11)19-20(16)15(21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyMRAAINIKTLQAMC-UHFFFAOYSA-N
XLogP4.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 944669
(4-Methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
CID 828564
4-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241547
1-(4-chlorobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 4219965
1-benzoyl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide
CID 5069358
4-chloro-N-(3-phenyl-1H-1,2,4-triazol-5-yl)benzamide
CID 17500622
5-(4-chlorophenyl)-2-(4-fluorophenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 3720603
1-[3-(4-Chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-1-propanone
CID 828528
1-[3-(4-Chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-1-butanone
CID 828529
2-{[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2224053
(5Z)-5-(2,4-dichlorobenzylidene)-2-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 1909547

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone (CID 828532) is [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone is CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is MRAAINIKTLQAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-22-16-18-14(11-7-9-13(17)10-8-11)19-20(16)15(21)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone?
[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 329.81 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 828532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).