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

C12H18N6O2S — CID 79900697

IUPAC5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCc1c(NC(C)c2nncn2C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18N6O2S/c1-7-10(4-9(13)5-11(7)21(14,19)20)16-8(2)12-17-15-6-18(12)3/h4-6,8,16H,13H2,1-3H3,(H2,14,19,20)
InChIKeyUVZUPCNAAQSZGP-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.53
Rot. Bonds4

About 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide

5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (PubChem CID 79900697) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
PubChem CID79900697
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCc1c(NC(C)c2nncn2C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18N6O2S/c1-7-10(4-9(13)5-11(7)21(14,19)20)16-8(2)12-17-15-6-18(12)3/h4-6,8,16H,13H2,1-3H3,(H2,14,19,20)
InChIKeyUVZUPCNAAQSZGP-UHFFFAOYSA-N
XLogP0.53
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (CID 79900697) is 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is Cc1c(NC(C)c2nncn2C)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The InChIKey is UVZUPCNAAQSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-7-10(4-9(13)5-11(7)21(14,19)20)16-8(2)12-17-15-6-18(12)3/h4-6,8,16H,13H2,1-3H3,(H2,14,19,20).
What are the key properties of 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 79900697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).