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

C11H10ClF2N3 — CID 123447480

IUPAC1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole
SMILESCCc1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIInChI=1S/C11H10ClF2N3/c1-2-7-5-8(12)3-4-10(7)17-6-9(11(13)14)15-16-17/h3-6,11H,2H2,1H3
InChIKeyUJLXHVWROLKTTR-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.42
Rot. Bonds3

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

1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole (PubChem CID 123447480) has the molecular formula C11H10ClF2N3 and a molecular weight of 257.67 g/mol. Its IUPAC name is 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole.

Molecular Properties

Compound Name1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole
PubChem CID123447480
Molecular FormulaC11H10ClF2N3
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole
SMILESCCc1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIInChI=1S/C11H10ClF2N3/c1-2-7-5-8(12)3-4-10(7)17-6-9(11(13)14)15-16-17/h3-6,11H,2H2,1H3
InChIKeyUJLXHVWROLKTTR-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.42
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-(difluoromethyl)triazole?
The IUPAC name of 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole (CID 123447480) is 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole.
What is the SMILES notation for 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole?
The canonical SMILES for 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole is CCc1cc(Cl)ccc1-n1cc(C(F)F)nn1.
What is the InChIKey of 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole?
The InChIKey is UJLXHVWROLKTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3/c1-2-7-5-8(12)3-4-10(7)17-6-9(11(13)14)15-16-17/h3-6,11H,2H2,1H3.
What are the key properties of 1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole?
1-(4-chloro-2-ethylphenyl)-4-(difluoromethyl)triazole has a molecular weight of 257.67 g/mol, XLogP of 3.42, 3 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-(difluoromethyl)triazole is sourced from PubChem (CID 123447480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).