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

C10H10N4O3S — CID 4749920

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C10H10N4O3S/c11-9-12-10(14-13-9)18-4-8(17)5-1-2-6(15)7(16)3-5/h1-3,15-16H,4H2,(H3,11,12,13,14)
InChIKeyQMTXZHBCZWCOCR-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.77
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 4749920) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID4749920
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C10H10N4O3S/c11-9-12-10(14-13-9)18-4-8(17)5-1-2-6(15)7(16)3-5/h1-3,15-16H,4H2,(H3,11,12,13,14)
InChIKeyQMTXZHBCZWCOCR-UHFFFAOYSA-N
XLogP0.77
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.77
H-Bond Donors ≤ 54
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 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 4749920) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is Nc1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is QMTXZHBCZWCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c11-9-12-10(14-13-9)18-4-8(17)5-1-2-6(15)7(16)3-5/h1-3,15-16H,4H2,(H3,11,12,13,14).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 266.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 4749920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).