1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide

C17H14ClN5O3 — CID 16651356

IUPAC1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN5O3/c1-10-3-8-14(15(9-10)23(25)26)19-17(24)16-11(2)22(21-20-16)13-6-4-12(18)5-7-13/h3-9H,1-2H3,(H,19,24)
InChIKeyAYUPIKGCPYKPCR-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide (PubChem CID 16651356) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
PubChem CID16651356
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN5O3/c1-10-3-8-14(15(9-10)23(25)26)19-17(24)16-11(2)22(21-20-16)13-6-4-12(18)5-7-13/h3-9H,1-2H3,(H,19,24)
InChIKeyAYUPIKGCPYKPCR-UHFFFAOYSA-N
XLogP3.70
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.70
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-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2150290
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19263590
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
N-(2,4-dimethylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 2150249
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 7464430
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide (CID 16651356) is 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The InChIKey is AYUPIKGCPYKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-10-3-8-14(15(9-10)23(25)26)19-17(24)16-11(2)22(21-20-16)13-6-4-12(18)5-7-13/h3-9H,1-2H3,(H,19,24).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide has a molecular weight of 371.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 16651356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).