2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H13N5O2S — CID 61113449

IUPAC2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C10H13N5O2S/c1-7-2-3-9(8(11)4-7)18(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15)
InChIKeyZFRZATGOUOVTAN-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.17
Rot. Bonds4

About 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61113449) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID61113449
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C10H13N5O2S/c1-7-2-3-9(8(11)4-7)18(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15)
InChIKeyZFRZATGOUOVTAN-UHFFFAOYSA-N
XLogP0.17
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 79889488
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 61113449) is 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(N)c1.
What is the InChIKey of 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is ZFRZATGOUOVTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-7-2-3-9(8(11)4-7)18(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5,11H2,1H3,(H,12,13,15).
What are the key properties of 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).