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

C18H16ClN3O2S — CID 2030652

IUPAC2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nnc(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C18H16ClN3O2S/c1-22-17(12-6-5-7-13(19)10-12)20-21-18(22)25-11-15(23)14-8-3-4-9-16(14)24-2/h3-10H,11H2,1-2H3
InChIKeyCRZJCJQHEHRHCH-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.12
Rot. Bonds6

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

2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 2030652) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
PubChem CID2030652
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nnc(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C18H16ClN3O2S/c1-22-17(12-6-5-7-13(19)10-12)20-21-18(22)25-11-15(23)14-8-3-4-9-16(14)24-2/h3-10H,11H2,1-2H3
InChIKeyCRZJCJQHEHRHCH-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17379544
1-(2-methoxyphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 936077
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163956
dimethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19728421
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 4786260

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 2030652) is 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1nnc(-c2cccc(Cl)c2)n1C.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The InChIKey is CRZJCJQHEHRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-22-17(12-6-5-7-13(19)10-12)20-21-18(22)25-11-15(23)14-8-3-4-9-16(14)24-2/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 373.87 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 2030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).