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

C17H14ClN3O2S — CID 18129203

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c1-23-16-8-3-2-7-14(16)15(22)10-24-17-20-19-11-21(17)13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3
InChIKeyNZEKDVVCQJHKKS-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.90
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 18129203) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
PubChem CID18129203
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c1-23-16-8-3-2-7-14(16)15(22)10-24-17-20-19-11-21(17)13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3
InChIKeyNZEKDVVCQJHKKS-UHFFFAOYSA-N
XLogP3.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2030652
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86927103
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 18129203) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The InChIKey is NZEKDVVCQJHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-23-16-8-3-2-7-14(16)15(22)10-24-17-20-19-11-21(17)13-6-4-5-12(18)9-13/h2-9,11H,10H2,1H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 359.84 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 18129203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).