5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide

C17H13N7O4 — CID 137278277

IUPAC5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O4/c1-9-15(21-22-23(9)11-3-2-4-12(8-11)24(27)28)16(25)18-10-5-6-13-14(7-10)20-17(26)19-13/h2-8H,1H3,(H,18,25)(H2,19,20,26)
InChIKeyZRXCPDMJOIZDSJ-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.91
Rot. Bonds4

About 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide (PubChem CID 137278277) has the molecular formula C17H13N7O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
PubChem CID137278277
Molecular FormulaC17H13N7O4
Molecular Weight379.34 g/mol
Exact Mass379.10
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O4/c1-9-15(21-22-23(9)11-3-2-4-12(8-11)24(27)28)16(25)18-10-5-6-13-14(7-10)20-17(26)19-13/h2-8H,1H3,(H,18,25)(H2,19,20,26)
InChIKeyZRXCPDMJOIZDSJ-UHFFFAOYSA-N
XLogP1.91
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
3-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 3863053
tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
CID 55969318
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide
CID 55762611
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide (CID 137278277) is 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide?
The InChIKey is ZRXCPDMJOIZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O4/c1-9-15(21-22-23(9)11-3-2-4-12(8-11)24(27)28)16(25)18-10-5-6-13-14(7-10)20-17(26)19-13/h2-8H,1H3,(H,18,25)(H2,19,20,26).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 137278277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).