4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole

C14H11ClFN3 — CID 66886929

IUPAC4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
SMILESFc1ccc(-n2cnnc2C2=CCCC=C2)c(Cl)c1
InChIInChI=1S/C14H11ClFN3/c15-12-8-11(16)6-7-13(12)19-9-17-18-14(19)10-4-2-1-3-5-10/h2,4-9H,1,3H2
InChIKeyZOUHPJZQUVFQLT-UHFFFAOYSA-N
MW275.71 g/mol
LogP3.79
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole

4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole (PubChem CID 66886929) has the molecular formula C14H11ClFN3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
PubChem CID66886929
Molecular FormulaC14H11ClFN3
Molecular Weight275.71 g/mol
Exact Mass275.06
IUPAC Name4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
SMILESFc1ccc(-n2cnnc2C2=CCCC=C2)c(Cl)c1
InChIInChI=1S/C14H11ClFN3/c15-12-8-11(16)6-7-13(12)19-9-17-18-14(19)10-4-2-1-3-5-10/h2,4-9H,1,3H2
InChIKeyZOUHPJZQUVFQLT-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole (CID 66886929) is 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole is Fc1ccc(-n2cnnc2C2=CCCC=C2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The InChIKey is ZOUHPJZQUVFQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3/c15-12-8-11(16)6-7-13(12)19-9-17-18-14(19)10-4-2-1-3-5-10/h2,4-9H,1,3H2.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole has a molecular weight of 275.71 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole is sourced from PubChem (CID 66886929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).