1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C12H12F3N3 — CID 42633944

IUPAC1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCc1cc(C)ccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3/c1-3-9-6-8(2)4-5-10(9)18-7-16-11(17-18)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyZUCBZYAFJWXVAW-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.16
Rot. Bonds2

About 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 42633944) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID42633944
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCc1cc(C)ccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3/c1-3-9-6-8(2)4-5-10(9)18-7-16-11(17-18)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyZUCBZYAFJWXVAW-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bode Catalyst 3
CID 11973953
2-Mesityl-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazol-2-ium tetrafluoroborate
CID 11551416
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232
1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 125478471
4-[1-(difluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 104181394
tolyl-1H-1,2,4-triazole
CID 169042
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
4-[2-(1,1-Difluoroethyl)-4-methylphenyl]-1,2,4-triazole
CID 163659099
1,5-Diphenyl-1,2,4-triazole
CID 759888
1-(4-fluoro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 63860344

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 42633944) is 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is CCc1cc(C)ccc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ZUCBZYAFJWXVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-3-9-6-8(2)4-5-10(9)18-7-16-11(17-18)12(13,14)15/h4-7H,3H2,1-2H3.
What are the key properties of 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 255.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 42633944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).