5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide

C19H16F3N5O3 — CID 31753634

IUPAC5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(C(F)(F)F)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O3/c1-12-17(24-25-26(12)15-3-2-4-16(11-15)27(29)30)18(28)23-10-9-13-5-7-14(8-6-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28)
InChIKeyKKABZGRQGWSBAG-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.48
Rot. Bonds6

About 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide (PubChem CID 31753634) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
PubChem CID31753634
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(C(F)(F)F)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O3/c1-12-17(24-25-26(12)15-3-2-4-16(11-15)27(29)30)18(28)23-10-9-13-5-7-14(8-6-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28)
InChIKeyKKABZGRQGWSBAG-UHFFFAOYSA-N
XLogP3.48
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.48
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'}

Analyze 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide (CID 31753634) is 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide is Cc1c(C(=O)NCCc2ccc(C(F)(F)F)cc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
The InChIKey is KKABZGRQGWSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-12-17(24-25-26(12)15-3-2-4-16(11-15)27(29)30)18(28)23-10-9-13-5-7-14(8-6-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 31753634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).