1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

C11H10ClN3OS — CID 62910796

IUPAC1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2n[nH]c(C)n2)c(Cl)c1
InChIInChI=1S/C11H10ClN3OS/c1-6(16)8-3-4-10(9(12)5-8)17-11-13-7(2)14-15-11/h3-5H,1-2H3,(H,13,14,15)
InChIKeyWSIVZHQSEIVZFM-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.12
Rot. Bonds3

About 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (PubChem CID 62910796) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
PubChem CID62910796
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2n[nH]c(C)n2)c(Cl)c1
InChIInChI=1S/C11H10ClN3OS/c1-6(16)8-3-4-10(9(12)5-8)17-11-13-7(2)14-15-11/h3-5H,1-2H3,(H,13,14,15)
InChIKeyWSIVZHQSEIVZFM-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (CID 62910796) is 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2n[nH]c(C)n2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The InChIKey is WSIVZHQSEIVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-6(16)8-3-4-10(9(12)5-8)17-11-13-7(2)14-15-11/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone has a molecular weight of 267.74 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 62910796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).