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

C19H18ClN3O2S — CID 1151025

IUPAC1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccc(C)cc2)n1C
InChIInChI=1S/C19H18ClN3O2S/c1-12-4-6-13(7-5-12)18-21-22-19(23(18)2)26-11-16(24)15-10-14(20)8-9-17(15)25-3/h4-10H,11H2,1-3H3
InChIKeyJHPVFCZLMIXTIE-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.43
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1151025) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1151025
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccc(C)cc2)n1C
InChIInChI=1S/C19H18ClN3O2S/c1-12-4-6-13(7-5-12)18-21-22-19(23(18)2)26-11-16(24)15-10-14(20)8-9-17(15)25-3/h4-10H,11H2,1-3H3
InChIKeyJHPVFCZLMIXTIE-UHFFFAOYSA-N
XLogP4.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2030652
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 864613
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31069358
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4002174
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
CID 3212955

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1151025) is 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccc(C)cc2)n1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JHPVFCZLMIXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12-4-6-13(7-5-12)18-21-22-19(23(18)2)26-11-16(24)15-10-14(20)8-9-17(15)25-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 387.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1151025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).