N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C20H19N7O3 — CID 55515886

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)nc2ccccc21
InChIInChI=1S/C20H19N7O3/c1-3-25-17-10-5-4-9-16(17)22-18(25)12-21-20(28)19-13(2)26(24-23-19)14-7-6-8-15(11-14)27(29)30/h4-11H,3,12H2,1-2H3,(H,21,28)
InChIKeyLBCIUCZMTORGNF-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.78
Rot. Bonds6

About N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55515886) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55515886
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)nc2ccccc21
InChIInChI=1S/C20H19N7O3/c1-3-25-17-10-5-4-9-16(17)22-18(25)12-21-20(28)19-13(2)26(24-23-19)14-7-6-8-15(11-14)27(29)30/h4-11H,3,12H2,1-2H3,(H,21,28)
InChIKeyLBCIUCZMTORGNF-UHFFFAOYSA-N
XLogP2.78
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
CID 78839171
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55515886) is N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCn1c(CNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is LBCIUCZMTORGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-3-25-17-10-5-4-9-16(17)22-18(25)12-21-20(28)19-13(2)26(24-23-19)14-7-6-8-15(11-14)27(29)30/h4-11H,3,12H2,1-2H3,(H,21,28).
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55515886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).