1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

C21H21N7O2 — CID 44601555

IUPAC1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3nc4ccccc4[nH]3)n2)cc1C
InChIInChI=1S/C21H21N7O2/c1-13-7-8-15(9-14(13)2)24-21(30)20-23-12-28(27-20)11-19(29)22-10-18-25-16-5-3-4-6-17(16)26-18/h3-9,12H,10-11H2,1-2H3,(H,22,29)(H,24,30)(H,25,26)
InChIKeyGXIFHBRREXDFCW-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.34
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 44601555) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID44601555
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CC(=O)NCc3nc4ccccc4[nH]3)n2)cc1C
InChIInChI=1S/C21H21N7O2/c1-13-7-8-15(9-14(13)2)24-21(30)20-23-12-28(27-20)11-19(29)22-10-18-25-16-5-3-4-6-17(16)26-18/h3-9,12H,10-11H2,1-2H3,(H,22,29)(H,24,30)(H,25,26)
InChIKeyGXIFHBRREXDFCW-UHFFFAOYSA-N
XLogP2.34
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11314018
CID 11314018
CID 21365990
CID 21365990
CID 23581397
CID 23581397
CID 645440
CID 645440
CID 24746944
CID 24746944
CID 24761073
CID 24761073
CID 6109696
CID 6109696
CID 9931725
CID 9931725
CID 10083861
CID 10083861
CID 20814107
CID 20814107
CID 46888677
CID 46888677
CID 53379085
CID 53379085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 44601555) is 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3nc4ccccc4[nH]3)n2)cc1C.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GXIFHBRREXDFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-7-8-15(9-14(13)2)24-21(30)20-23-12-28(27-20)11-19(29)22-10-18-25-16-5-3-4-6-17(16)26-18/h3-9,12H,10-11H2,1-2H3,(H,22,29)(H,24,30)(H,25,26).
What are the key properties of 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44601555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).