3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide

C10H13N5O2S — CID 61347463

IUPAC3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide
SMILESCc1nc(C)n(-c2ccc(S(N)(=O)=O)cc2N)n1
InChIInChI=1S/C10H13N5O2S/c1-6-13-7(2)15(14-6)10-4-3-8(5-9(10)11)18(12,16)17/h3-5H,11H2,1-2H3,(H2,12,16,17)
InChIKeySPLGURPGCFTIGC-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.11
Rot. Bonds2

About 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide

3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide (PubChem CID 61347463) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide
PubChem CID61347463
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide
SMILESCc1nc(C)n(-c2ccc(S(N)(=O)=O)cc2N)n1
InChIInChI=1S/C10H13N5O2S/c1-6-13-7(2)15(14-6)10-4-3-8(5-9(10)11)18(12,16)17/h3-5H,11H2,1-2H3,(H2,12,16,17)
InChIKeySPLGURPGCFTIGC-UHFFFAOYSA-N
XLogP0.11
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.11
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 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide (CID 61347463) is 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide is Cc1nc(C)n(-c2ccc(S(N)(=O)=O)cc2N)n1.
What is the InChIKey of 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide?
The InChIKey is SPLGURPGCFTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-6-13-7(2)15(14-6)10-4-3-8(5-9(10)11)18(12,16)17/h3-5H,11H2,1-2H3,(H2,12,16,17).
What are the key properties of 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide?
3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 61347463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).