5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

C17H15N5O3 — CID 3663078

IUPAC5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H15N5O3/c1-11-3-5-13(6-4-11)19-17(23)16-18-12(2)21(20-16)14-7-9-15(10-8-14)22(24)25/h3-10H,1-2H3,(H,19,23)
InChIKeyYBURBHSGNNTXAK-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.04
Rot. Bonds4

About 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 3663078) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID3663078
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H15N5O3/c1-11-3-5-13(6-4-11)19-17(23)16-18-12(2)21(20-16)14-7-9-15(10-8-14)22(24)25/h3-10H,1-2H3,(H,19,23)
InChIKeyYBURBHSGNNTXAK-UHFFFAOYSA-N
XLogP3.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1H-1,2,4-Triazole, 5-methyl-1-(4-nitrophenyl)-3-phenyl-
CID 821736
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
N-(4-fluorophenyl)-5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxamide
CID 3330269
N,N,5-trimethyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxamide
CID 4312365
N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxamide
CID 3725365
5-methyl-1-(4-nitrophenyl)-N-propyl-1H-1,2,4-triazole-3-carboxamide
CID 5131196
3-[3-(5-Methyl-1,2,4-oxadiazol-3-YL)phenyl]-1-(4-nitrophenyl)urea
CID 16031472
N,5-dimethyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxamide
CID 3713603
N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2512192
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16073052
1-(4-fluorophenyl)-5-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-1,2,4-triazole-3-carboxamide
CID 17537616

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (CID 3663078) is 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YBURBHSGNNTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-3-5-13(6-4-11)19-17(23)16-18-12(2)21(20-16)14-7-9-15(10-8-14)22(24)25/h3-10H,1-2H3,(H,19,23).
What are the key properties of 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).