[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid

C12H13N3O3S — CID 6732892

IUPAC[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid
SMILESO=C(O)Sc1nnc(CCCO)n1-c1ccccc1
InChIInChI=1S/C12H13N3O3S/c16-8-4-7-10-13-14-11(19-12(17)18)15(10)9-5-2-1-3-6-9/h1-3,5-6,16H,4,7-8H2,(H,17,18)
InChIKeyDNUJHKHDVCFLJE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.96
Rot. Bonds5

About [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid

[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid (PubChem CID 6732892) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid.

Molecular Properties

Compound Name[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid
PubChem CID6732892
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid
SMILESO=C(O)Sc1nnc(CCCO)n1-c1ccccc1
InChIInChI=1S/C12H13N3O3S/c16-8-4-7-10-13-14-11(19-12(17)18)15(10)9-5-2-1-3-6-9/h1-3,5-6,16H,4,7-8H2,(H,17,18)
InChIKeyDNUJHKHDVCFLJE-UHFFFAOYSA-N
XLogP1.96
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid?
The IUPAC name of [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid (CID 6732892) is [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid.
What is the SMILES notation for [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid?
The canonical SMILES for [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid is O=C(O)Sc1nnc(CCCO)n1-c1ccccc1.
What is the InChIKey of [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid?
The InChIKey is DNUJHKHDVCFLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-8-4-7-10-13-14-11(19-12(17)18)15(10)9-5-2-1-3-6-9/h1-3,5-6,16H,4,7-8H2,(H,17,18).
What are the key properties of [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid?
[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid has a molecular weight of 279.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylformic acid is sourced from PubChem (CID 6732892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).