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

C13H12F3N3 — CID 42634133

IUPAC1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C2CC2)c1
InChIInChI=1S/C13H12F3N3/c1-8-2-5-11(10(6-8)9-3-4-9)19-7-17-12(18-19)13(14,15)16/h2,5-7,9H,3-4H2,1H3
InChIKeyXFNCFRAWHZRGNZ-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.47
Rot. Bonds2

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

1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 42634133) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID42634133
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C2CC2)c1
InChIInChI=1S/C13H12F3N3/c1-8-2-5-11(10(6-8)9-3-4-9)19-7-17-12(18-19)13(14,15)16/h2,5-7,9H,3-4H2,1H3
InChIKeyXFNCFRAWHZRGNZ-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 42634133) is 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C2CC2)c1.
What is the InChIKey of 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is XFNCFRAWHZRGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-8-2-5-11(10(6-8)9-3-4-9)19-7-17-12(18-19)13(14,15)16/h2,5-7,9H,3-4H2,1H3.
What are the key properties of 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 267.25 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 42634133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).