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

C17H16N4O2S — CID 715391

IUPAC1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C
InChIInChI=1S/C17H16N4O2S/c1-11-9-13(3-4-15(11)23-2)14(22)10-24-17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyVZVDPZVCALCROO-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.16
Rot. Bonds6

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

1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715391) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715391
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C
InChIInChI=1S/C17H16N4O2S/c1-11-9-13(3-4-15(11)23-2)14(22)10-24-17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyVZVDPZVCALCROO-UHFFFAOYSA-N
XLogP3.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715391) is 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VZVDPZVCALCROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-9-13(3-4-15(11)23-2)14(22)10-24-17-19-16(20-21-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 340.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).