4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C19H14F3N3O — CID 11530529

IUPAC4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCOc1ccccc1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C19H14F3N3O/c1-3-12-26-16-11-7-5-9-14(16)18-24-23-17(25(18)2)13-8-4-6-10-15(13)19(20,21)22/h1,4-11H,12H2,2H3
InChIKeyVDAQBZPLWXZQHN-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.18
Rot. Bonds4

About 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11530529) has the molecular formula C19H14F3N3O and a molecular weight of 357.34 g/mol. Its IUPAC name is 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11530529
Molecular FormulaC19H14F3N3O
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCOc1ccccc1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C19H14F3N3O/c1-3-12-26-16-11-7-5-9-14(16)18-24-23-17(25(18)2)13-8-4-6-10-15(13)19(20,21)22/h1,4-11H,12H2,2H3
InChIKeyVDAQBZPLWXZQHN-UHFFFAOYSA-N
XLogP4.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-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

3-(1-Methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11199934
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
CID 155818568
3-(2-Fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941969
s-Triazole, 5-(o-methoxyphenyl)-3-(o-tolyl)-
CID 134256
3-Ethoxy-5-(2-(2-fluorophenoxy)phenyl)-1H-1,2,4-triazole
CID 44396391
3-(2-Methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole
CID 2111895
3-{[(2,4-Difluorophenyl)methyl]sulfanyl}-5-(2-methoxyphenyl)-4-(prop-2-EN-1-YL)-4H-1,2,4-triazole
CID 7126917
1-[3-(3,4-Dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 52878166
3-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-4-methyl-5-phenyl-1,2,4-triazole
CID 164639812
5-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 9818477
5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 10382153

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11530529) is 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is C#CCOc1ccccc1-c1nnc(-c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is VDAQBZPLWXZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O/c1-3-12-26-16-11-7-5-9-14(16)18-24-23-17(25(18)2)13-8-4-6-10-15(13)19(20,21)22/h1,4-11H,12H2,2H3.
What are the key properties of 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 357.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-prop-2-ynoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11530529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).