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

C19H16N8O3 — CID 112827241

IUPAC5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nncn2-c2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-8-5-9-16(10-15)27(29)30)19(28)20-11-17-22-21-12-25(17)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,20,28)
InChIKeyPYLLVDSOWMLNQI-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.99
Rot. Bonds6

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

5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide (PubChem CID 112827241) has the molecular formula C19H16N8O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
PubChem CID112827241
Molecular FormulaC19H16N8O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nncn2-c2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-8-5-9-16(10-15)27(29)30)19(28)20-11-17-22-21-12-25(17)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,20,28)
InChIKeyPYLLVDSOWMLNQI-UHFFFAOYSA-N
XLogP1.99
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55515886
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513049
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide (CID 112827241) is 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2nncn2-c2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is PYLLVDSOWMLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-8-5-9-16(10-15)27(29)30)19(28)20-11-17-22-21-12-25(17)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,20,28).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 112827241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).