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

C18H14N8O4 — CID 78839171

IUPAC5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc(-c3ccncc3)no2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N8O4/c1-11-16(22-24-25(11)13-3-2-4-14(9-13)26(28)29)18(27)20-10-15-21-17(23-30-15)12-5-7-19-8-6-12/h2-9H,10H2,1H3,(H,20,27)
InChIKeyFQIDVTPSVRJZDF-UHFFFAOYSA-N
MW406.36 g/mol
LogP1.86
Rot. Bonds6

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

5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 78839171) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID78839171
Molecular FormulaC18H14N8O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc(-c3ccncc3)no2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N8O4/c1-11-16(22-24-25(11)13-3-2-4-14(9-13)26(28)29)18(27)20-10-15-21-17(23-30-15)12-5-7-19-8-6-12/h2-9H,10H2,1H3,(H,20,27)
InChIKeyFQIDVTPSVRJZDF-UHFFFAOYSA-N
XLogP1.86
TPSA154.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513049
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55515886
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
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
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide (CID 78839171) is 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2nc(-c3ccncc3)no2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is FQIDVTPSVRJZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c1-11-16(22-24-25(11)13-3-2-4-14(9-13)26(28)29)18(27)20-10-15-21-17(23-30-15)12-5-7-19-8-6-12/h2-9H,10H2,1H3,(H,20,27).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 78839171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).