2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide

C13H19N5O2S — CID 61004106

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1NCc1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-10(2)17-21(19,20)12-7-5-4-6-11(12)14-8-13-16-15-9-18(13)3/h4-7,9-10,14,17H,8H2,1-3H3
InChIKeyWJDRGVKWLFREGV-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.11
Rot. Bonds6

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 61004106) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
PubChem CID61004106
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccccc1NCc1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-10(2)17-21(19,20)12-7-5-4-6-11(12)14-8-13-16-15-9-18(13)3/h4-7,9-10,14,17H,8H2,1-3H3
InChIKeyWJDRGVKWLFREGV-UHFFFAOYSA-N
XLogP1.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 63330321
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 106303504
2-(1,2-oxazol-3-ylmethylamino)-N-propan-2-ylbenzenesulfonamide
CID 81177250
2,2-dimethyl-3-[2-(propan-2-ylsulfamoyl)anilino]propanamide
CID 106277873
2-(2,2-difluoroethylamino)-N-propan-2-ylbenzenesulfonamide
CID 113303827
N-propan-2-yl-2-[2-(propan-2-ylamino)ethylamino]benzenesulfonamide
CID 62663937
N,N-dimethyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 63330452
2-[(2-methyl-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 61284204
2-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 63063434
3-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
CID 114598698
2-hydroxy-3-[2-(propan-2-ylsulfamoyl)anilino]propanamide
CID 106170761
2-(pentan-3-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454588

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide (CID 61004106) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccccc1NCc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WJDRGVKWLFREGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-10(2)17-21(19,20)12-7-5-4-6-11(12)14-8-13-16-15-9-18(13)3/h4-7,9-10,14,17H,8H2,1-3H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide?
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 61004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).