3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole

C12H8ClF4N3 — CID 63385639

IUPAC3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFc1ccc(-n2c(Cl)nnc2C2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF4N3/c13-11-19-18-10(6-1-2-6)20(11)7-3-4-9(14)8(5-7)12(15,16)17/h3-6H,1-2H2
InChIKeyGDWNGBZCEFIWHX-UHFFFAOYSA-N
MW305.66 g/mol
LogP3.96
Rot. Bonds2

About 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 63385639) has the molecular formula C12H8ClF4N3 and a molecular weight of 305.66 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID63385639
Molecular FormulaC12H8ClF4N3
Molecular Weight305.66 g/mol
Exact Mass305.03
IUPAC Name3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFc1ccc(-n2c(Cl)nnc2C2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF4N3/c13-11-19-18-10(6-1-2-6)20(11)7-3-4-9(14)8(5-7)12(15,16)17/h3-6H,1-2H2
InChIKeyGDWNGBZCEFIWHX-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 63385639) is 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole is Fc1ccc(-n2c(Cl)nnc2C2CC2)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is GDWNGBZCEFIWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3/c13-11-19-18-10(6-1-2-6)20(11)7-3-4-9(14)8(5-7)12(15,16)17/h3-6H,1-2H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 305.66 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 63385639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).