2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide

C15H18N6O2S — CID 167982093

IUPAC2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
SMILESC=CCCn1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)nn1
InChIInChI=1S/C15H18N6O2S/c1-4-5-8-21-10-14(18-19-21)15-16-12-7-6-11(9-13(12)17-15)24(22,23)20(2)3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyYRGMDRGEUOOGIJ-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.65
Rot. Bonds6

About 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide

2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (PubChem CID 167982093) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
PubChem CID167982093
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
SMILESC=CCCn1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)nn1
InChIInChI=1S/C15H18N6O2S/c1-4-5-8-21-10-14(18-19-21)15-16-12-7-6-11(9-13(12)17-15)24(22,23)20(2)3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyYRGMDRGEUOOGIJ-UHFFFAOYSA-N
XLogP1.65
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (CID 167982093) is 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is C=CCCn1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)nn1.
What is the InChIKey of 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is YRGMDRGEUOOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-4-5-8-21-10-14(18-19-21)15-16-12-7-6-11(9-13(12)17-15)24(22,23)20(2)3/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,17).
What are the key properties of 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 346.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-3-enyltriazol-4-yl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 167982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).