2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C10H13N5O2S — CID 61127361

IUPAC2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccccc1N
InChIInChI=1S/C10H13N5O2S/c1-15-7-12-14-10(15)6-13-18(16,17)9-5-3-2-4-8(9)11/h2-5,7,13H,6,11H2,1H3
InChIKeyNECNEDKLYLAFJF-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.12
Rot. Bonds4

About 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 61127361) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID61127361
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccccc1N
InChIInChI=1S/C10H13N5O2S/c1-15-7-12-14-10(15)6-13-18(16,17)9-5-3-2-4-8(9)11/h2-5,7,13H,6,11H2,1H3
InChIKeyNECNEDKLYLAFJF-UHFFFAOYSA-N
XLogP-0.12
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 61127361) is 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is NECNEDKLYLAFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-15-7-12-14-10(15)6-13-18(16,17)9-5-3-2-4-8(9)11/h2-5,7,13H,6,11H2,1H3.
What are the key properties of 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61127361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).