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

C17H15N5O3 — CID 31757635

IUPAC5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C17H15N5O3/c1-11-6-8-13(9-7-11)18-17(23)16-12(2)21(20-19-16)14-4-3-5-15(10-14)22(24)25/h3-10H,1-2H3,(H,18,23)
InChIKeyMQRAHTSLLRDZCT-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.04
Rot. Bonds4

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

5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 31757635) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID31757635
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C17H15N5O3/c1-11-6-8-13(9-7-11)18-17(23)16-12(2)21(20-19-16)14-4-3-5-15(10-14)22(24)25/h3-10H,1-2H3,(H,18,23)
InChIKeyMQRAHTSLLRDZCT-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

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
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
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
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide (CID 31757635) is 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1.
What is the InChIKey of 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is MQRAHTSLLRDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-6-8-13(9-7-11)18-17(23)16-12(2)21(20-19-16)14-4-3-5-15(10-14)22(24)25/h3-10H,1-2H3,(H,18,23).
What are the key properties of 5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide?
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-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-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 31757635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).