N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide

C15H19N7O3 — CID 70726471

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)NCc3nc(N)n[nH]3)ccc21
InChIInChI=1S/C15H19N7O3/c1-2-25-6-5-22-11-4-3-9(7-10(11)18-15(22)24)13(23)17-8-12-19-14(16)21-20-12/h3-4,7H,2,5-6,8H2,1H3,(H,17,23)(H,18,24)(H3,16,19,20,21)
InChIKeyWQZLZMWHUPJGTA-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.00
Rot. Bonds7

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70726471) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID70726471
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)NCc3nc(N)n[nH]3)ccc21
InChIInChI=1S/C15H19N7O3/c1-2-25-6-5-22-11-4-3-9(7-10(11)18-15(22)24)13(23)17-8-12-19-14(16)21-20-12/h3-4,7H,2,5-6,8H2,1H3,(H,17,23)(H,18,24)(H3,16,19,20,21)
InChIKeyWQZLZMWHUPJGTA-UHFFFAOYSA-N
XLogP-0.00
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70775195
1-(2-ethoxyethyl)-N-[(2-methylphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70764381
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 70759845
1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 43591138
1-(2-ethoxyethyl)-N,N-dimethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70707341
1-(2-ethoxyethyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70782291
1-(2-ethoxyethyl)-N,N-diethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70752092
N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726920
3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 70729310
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpyridine-4-carboxamide
CID 131910457
1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
CID 70725902
3-(2-ethoxyethyl)-6-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 70718822

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide (CID 70726471) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide is CCOCCn1c(=O)[nH]c2cc(C(=O)NCc3nc(N)n[nH]3)ccc21.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is WQZLZMWHUPJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3/c1-2-25-6-5-22-11-4-3-9(7-10(11)18-15(22)24)13(23)17-8-12-19-14(16)21-20-12/h3-4,7H,2,5-6,8H2,1H3,(H,17,23)(H,18,24)(H3,16,19,20,21).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 345.36 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70726471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).