5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole

C10H7F3N4O3 — CID 4680396

IUPAC5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1c([N+](=O)[O-])nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H7F3N4O3/c1-6-9(17(18)19)14-15-16(6)7-2-4-8(5-3-7)20-10(11,12)13/h2-5H,1H3
InChIKeyHRCZBMKATQCOHW-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.38
Rot. Bonds3

About 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole

5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 4680396) has the molecular formula C10H7F3N4O3 and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID4680396
Molecular FormulaC10H7F3N4O3
Molecular Weight288.19 g/mol
Exact Mass288.05
IUPAC Name5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCc1c([N+](=O)[O-])nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H7F3N4O3/c1-6-9(17(18)19)14-15-16(6)7-2-4-8(5-3-7)20-10(11,12)13/h2-5H,1H3
InChIKeyHRCZBMKATQCOHW-UHFFFAOYSA-N
XLogP2.38
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
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-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole 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

(4-methoxyphenyl)-[5-methyl-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methanone
CID 1489081
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 8971329
5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 56769593
N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636214
5-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 15998416
1-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethanol
CID 66489417
5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081976
6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865166
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
2-nitro-5-[4-(trifluoromethoxy)phenoxy]pyridine
CID 166056986
5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzotriazole
CID 171483142

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole (CID 4680396) is 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole is Cc1c([N+](=O)[O-])nnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is HRCZBMKATQCOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O3/c1-6-9(17(18)19)14-15-16(6)7-2-4-8(5-3-7)20-10(11,12)13/h2-5H,1H3.
What are the key properties of 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole?
5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 288.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 4680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).