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

C12H13N3O2S — CID 715307

IUPAC1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-11(16)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyLKWNDKJMAANDDN-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.10
Rot. Bonds5

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

1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715307) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715307
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-11(16)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyLKWNDKJMAANDDN-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715307) is 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LKWNDKJMAANDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-11(16)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 263.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).