1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole

C11H9ClF3N3 — CID 134535108

IUPAC1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole
SMILESCCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C11H9ClF3N3/c1-2-7-5-8(12)3-4-9(7)18-6-10(16-17-18)11(13,14)15/h3-6H,2H2,1H3
InChIKeyRKAJQBMYZKJIRI-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.50
Rot. Bonds2

About 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole

1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole (PubChem CID 134535108) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole
PubChem CID134535108
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole
SMILESCCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C11H9ClF3N3/c1-2-7-5-8(12)3-4-9(7)18-6-10(16-17-18)11(13,14)15/h3-6H,2H2,1H3
InChIKeyRKAJQBMYZKJIRI-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole (CID 134535108) is 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole is CCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole?
The InChIKey is RKAJQBMYZKJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c1-2-7-5-8(12)3-4-9(7)18-6-10(16-17-18)11(13,14)15/h3-6H,2H2,1H3.
What are the key properties of 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole?
1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole has a molecular weight of 275.66 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 134535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).