3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole

C11H8ClF2N3 — CID 82773685

IUPAC3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cc(-c2nncn2C2CC2)c(F)cc1Cl
InChIInChI=1S/C11H8ClF2N3/c12-8-4-9(13)7(3-10(8)14)11-16-15-5-17(11)6-1-2-6/h3-6H,1-2H2
InChIKeyOOCONGKXNJMNNS-UHFFFAOYSA-N
MW255.66 g/mol
LogP3.21
Rot. Bonds2

About 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole

3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 82773685) has the molecular formula C11H8ClF2N3 and a molecular weight of 255.66 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID82773685
Molecular FormulaC11H8ClF2N3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Name3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1cc(-c2nncn2C2CC2)c(F)cc1Cl
InChIInChI=1S/C11H8ClF2N3/c12-8-4-9(13)7(3-10(8)14)11-16-15-5-17(11)6-1-2-6/h3-6H,1-2H2
InChIKeyOOCONGKXNJMNNS-UHFFFAOYSA-N
XLogP3.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole (CID 82773685) is 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole is Fc1cc(-c2nncn2C2CC2)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is OOCONGKXNJMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3/c12-8-4-9(13)7(3-10(8)14)11-16-15-5-17(11)6-1-2-6/h3-6H,1-2H2.
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole?
3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 255.66 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-difluorophenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 82773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).