4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide

C16H18N6O3S2 — CID 10112013

IUPAC4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sc(C)cc3C)n2)cc1
InChIInChI=1S/C16H18N6O3S2/c1-9-8-10(2)26-13(9)14(23)22-15(17)20-16(21-22)19-11-4-6-12(7-5-11)27(24,25)18-3/h4-8,18H,1-3H3,(H3,17,19,20,21)
InChIKeyHBFSJMMNRWBSGO-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.88
Rot. Bonds5

About 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide

4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 10112013) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide
PubChem CID10112013
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sc(C)cc3C)n2)cc1
InChIInChI=1S/C16H18N6O3S2/c1-9-8-10(2)26-13(9)14(23)22-15(17)20-16(21-22)19-11-4-6-12(7-5-11)27(24,25)18-3/h4-8,18H,1-3H3,(H3,17,19,20,21)
InChIKeyHBFSJMMNRWBSGO-UHFFFAOYSA-N
XLogP1.88
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide (CID 10112013) is 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sc(C)cc3C)n2)cc1.
What is the InChIKey of 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is HBFSJMMNRWBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-9-8-10(2)26-13(9)14(23)22-15(17)20-16(21-22)19-11-4-6-12(7-5-11)27(24,25)18-3/h4-8,18H,1-3H3,(H3,17,19,20,21).
What are the key properties of 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide?
4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10112013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).