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

C16H12ClN5O3 — CID 16651348

IUPAC1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O3/c1-10-15(19-20-21(10)13-7-5-11(17)6-8-13)16(23)18-12-3-2-4-14(9-12)22(24)25/h2-9H,1H3,(H,18,23)
InChIKeyFEYJMIBHQVNPSZ-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.39
Rot. Bonds4

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

1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 16651348) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID16651348
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O3/c1-10-15(19-20-21(10)13-7-5-11(17)6-8-13)16(23)18-12-3-2-4-14(9-12)22(24)25/h2-9H,1H3,(H,18,23)
InChIKeyFEYJMIBHQVNPSZ-UHFFFAOYSA-N
XLogP3.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.39
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-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 16651356
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 7464430
tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
CID 55969318
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide (CID 16651348) is 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is FEYJMIBHQVNPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-15(19-20-21(10)13-7-5-11(17)6-8-13)16(23)18-12-3-2-4-14(9-12)22(24)25/h2-9H,1H3,(H,18,23).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 357.76 g/mol, XLogP of 3.39, 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-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 16651348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).