4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide

C9H10N4O3S — CID 82198350

IUPAC4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nncc2CO)cc1
InChIInChI=1S/C9H10N4O3S/c10-17(15,16)9-3-1-7(2-4-9)13-8(6-14)5-11-12-13/h1-5,14H,6H2,(H2,10,15,16)
InChIKeyDFWMTXOIJCIRPZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.59
Rot. Bonds3

About 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide

4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide (PubChem CID 82198350) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
PubChem CID82198350
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nncc2CO)cc1
InChIInChI=1S/C9H10N4O3S/c10-17(15,16)9-3-1-7(2-4-9)13-8(6-14)5-11-12-13/h1-5,14H,6H2,(H2,10,15,16)
InChIKeyDFWMTXOIJCIRPZ-UHFFFAOYSA-N
XLogP-0.59
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide (CID 82198350) is 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nncc2CO)cc1.
What is the InChIKey of 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is DFWMTXOIJCIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c10-17(15,16)9-3-1-7(2-4-9)13-8(6-14)5-11-12-13/h1-5,14H,6H2,(H2,10,15,16).
What are the key properties of 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 254.27 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 82198350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).