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

C19H19N3O2S — CID 3994616

IUPAC1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C19H19N3O2S/c1-13-6-4-5-7-16(13)18-20-21-19(22(18)2)25-12-17(23)14-8-10-15(24-3)11-9-14/h4-11H,12H2,1-3H3
InChIKeyLWBSCBZYYQRHKA-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.77
Rot. Bonds6

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

1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3994616) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3994616
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C19H19N3O2S/c1-13-6-4-5-7-16(13)18-20-21-19(22(18)2)25-12-17(23)14-8-10-15(24-3)11-9-14/h4-11H,12H2,1-3H3
InChIKeyLWBSCBZYYQRHKA-UHFFFAOYSA-N
XLogP3.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7434298
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
1-(4-butylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7813053
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
CID 38834289
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
CID 55845938

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3994616) is 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccccc3C)n2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LWBSCBZYYQRHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-6-4-5-7-16(13)18-20-21-19(22(18)2)25-12-17(23)14-8-10-15(24-3)11-9-14/h4-11H,12H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 353.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3994616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).