N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide

C12H13N7O3S — CID 112527421

IUPACN-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(CC(=O)n2cnc3cc(N)ccc32)n1
InChIInChI=1S/C12H13N7O3S/c1-23(21,22)17-11-5-15-19(16-11)6-12(20)18-7-14-9-4-8(13)2-3-10(9)18/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyDWBDJPKMQYOWJB-UHFFFAOYSA-N
MW335.35 g/mol
LogP-0.08
Rot. Bonds4

About N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide

N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide (PubChem CID 112527421) has the molecular formula C12H13N7O3S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
PubChem CID112527421
Molecular FormulaC12H13N7O3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC NameN-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(CC(=O)n2cnc3cc(N)ccc32)n1
InChIInChI=1S/C12H13N7O3S/c1-23(21,22)17-11-5-15-19(16-11)6-12(20)18-7-14-9-4-8(13)2-3-10(9)18/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyDWBDJPKMQYOWJB-UHFFFAOYSA-N
XLogP-0.08
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(5-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112527657
N-[2-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
CID 112527152
1-(5-aminobenzimidazol-1-yl)-2-(4-aminotriazol-1-yl)ethanone
CID 112527378
N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
CID 112531411
1-(5-aminobenzimidazol-1-yl)-2-(oxetan-3-yl)ethanone
CID 112527357
ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523150
1-methylsulfonylbenzimidazol-5-amine
CID 134294706
N-(2,4-dimethylphenyl)-2-[4-(methanesulfonamido)triazol-2-yl]acetamide
CID 112522883
N-[3-(5-aminobenzimidazol-1-yl)propyl]methanesulfonamide
CID 106338404
2-[4-(methanesulfonamido)triazol-2-yl]-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 112522307
N-[1-(5-aminobenzimidazol-1-yl)-2-methylpropan-2-yl]methanesulfonamide
CID 63859552
N-(2,3-dimethylphenyl)-2-[4-(methanesulfonamido)triazol-2-yl]acetamide
CID 112522586

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide (CID 112527421) is N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(CC(=O)n2cnc3cc(N)ccc32)n1.
What is the InChIKey of N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The InChIKey is DWBDJPKMQYOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O3S/c1-23(21,22)17-11-5-15-19(16-11)6-12(20)18-7-14-9-4-8(13)2-3-10(9)18/h2-5,7H,6,13H2,1H3,(H,16,17).
What are the key properties of N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide has a molecular weight of 335.35 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide is sourced from PubChem (CID 112527421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).