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

C15H12N4O3S — CID 715398

IUPAC1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3S/c20-11-2-1-10(7-12(11)21)13(22)8-23-15-17-14(18-19-15)9-3-5-16-6-4-9/h1-7,20-21H,8H2,(H,17,18,19)
InChIKeyRHSSONIQQLWDBH-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.25
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715398) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715398
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3S/c20-11-2-1-10(7-12(11)21)13(22)8-23-15-17-14(18-19-15)9-3-5-16-6-4-9/h1-7,20-21H,8H2,(H,17,18,19)
InChIKeyRHSSONIQQLWDBH-UHFFFAOYSA-N
XLogP2.25
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715398) is 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RHSSONIQQLWDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-11-2-1-10(7-12(11)21)13(22)8-23-15-17-14(18-19-15)9-3-5-16-6-4-9/h1-7,20-21H,8H2,(H,17,18,19).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 328.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).