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

C16H18N6O3S2 — CID 10112014

IUPAC4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccsc1C(=O)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc1N
InChIInChI=1S/C16H18N6O3S2/c1-10-8-9-26-13(10)14(23)22-15(17)19-16(20-22)18-11-4-6-12(7-5-11)27(24,25)21(2)3/h4-9H,1-3H3,(H3,17,18,19,20)
InChIKeyQCQABPYCPNDAFH-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.91
Rot. Bonds5

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

4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 10112014) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID10112014
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccsc1C(=O)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc1N
InChIInChI=1S/C16H18N6O3S2/c1-10-8-9-26-13(10)14(23)22-15(17)19-16(20-22)18-11-4-6-12(7-5-11)27(24,25)21(2)3/h4-9H,1-3H3,(H3,17,18,19,20)
InChIKeyQCQABPYCPNDAFH-UHFFFAOYSA-N
XLogP1.91
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 10112014) is 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1ccsc1C(=O)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)nc1N.
What is the InChIKey of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QCQABPYCPNDAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-10-8-9-26-13(10)14(23)22-15(17)19-16(20-22)18-11-4-6-12(7-5-11)27(24,25)21(2)3/h4-9H,1-3H3,(H3,17,18,19,20).
What are the key properties of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 10112014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).