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

C12H12ClN3OS — CID 7690528

IUPAC1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C12H12ClN3OS/c1-8(17)7-18-12-15-14-11(16(12)2)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3
InChIKeyGBSXEPMBJABRQP-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.82
Rot. Bonds4

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

1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 7690528) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID7690528
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C12H12ClN3OS/c1-8(17)7-18-12-15-14-11(16(12)2)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3
InChIKeyGBSXEPMBJABRQP-UHFFFAOYSA-N
XLogP2.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 85014048
1-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41223921
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7690455
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7690317
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78865908

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 7690528) is 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccccc2Cl)n1C.
What is the InChIKey of 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is GBSXEPMBJABRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-8(17)7-18-12-15-14-11(16(12)2)9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3.
What are the key properties of 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 281.77 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 7690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).