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

C13H15N3O2S — CID 715309

IUPAC1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyFWTIRXPXQMHPPV-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.41
Rot. Bonds5

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

1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715309) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715309
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyFWTIRXPXQMHPPV-UHFFFAOYSA-N
XLogP2.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2339907
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 715320
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-1-(4-methoxyphenyl)ethanone
CID 2232918
2-[(4-Amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2406914
2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 15991305
1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715315
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17451748
1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 155524833
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
CID 155542079
1-(4-methoxyphenyl)-2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1262341

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715309) is 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is FWTIRXPXQMHPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 277.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).