4-(4-chloro-3,5-difluorophenyl)-2H-triazole

C8H4ClF2N3 — CID 166059838

IUPAC4-(4-chloro-3,5-difluorophenyl)-2H-triazole
SMILESFc1cc(-c2cn[nH]n2)cc(F)c1Cl
InChIInChI=1S/C8H4ClF2N3/c9-8-5(10)1-4(2-6(8)11)7-3-12-14-13-7/h1-3H,(H,12,13,14)
InChIKeyJYZFZZZVYNJPIQ-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.40
Rot. Bonds1

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

4-(4-chloro-3,5-difluorophenyl)-2H-triazole (PubChem CID 166059838) has the molecular formula C8H4ClF2N3 and a molecular weight of 215.59 g/mol. Its IUPAC name is 4-(4-chloro-3,5-difluorophenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-chloro-3,5-difluorophenyl)-2H-triazole
PubChem CID166059838
Molecular FormulaC8H4ClF2N3
Molecular Weight215.59 g/mol
Exact Mass215.01
IUPAC Name4-(4-chloro-3,5-difluorophenyl)-2H-triazole
SMILESFc1cc(-c2cn[nH]n2)cc(F)c1Cl
InChIInChI=1S/C8H4ClF2N3/c9-8-5(10)1-4(2-6(8)11)7-3-12-14-13-7/h1-3H,(H,12,13,14)
InChIKeyJYZFZZZVYNJPIQ-UHFFFAOYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-difluorophenyl)-2H-triazole?
The IUPAC name of 4-(4-chloro-3,5-difluorophenyl)-2H-triazole (CID 166059838) is 4-(4-chloro-3,5-difluorophenyl)-2H-triazole.
What is the SMILES notation for 4-(4-chloro-3,5-difluorophenyl)-2H-triazole?
The canonical SMILES for 4-(4-chloro-3,5-difluorophenyl)-2H-triazole is Fc1cc(-c2cn[nH]n2)cc(F)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-difluorophenyl)-2H-triazole?
The InChIKey is JYZFZZZVYNJPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N3/c9-8-5(10)1-4(2-6(8)11)7-3-12-14-13-7/h1-3H,(H,12,13,14).
What are the key properties of 4-(4-chloro-3,5-difluorophenyl)-2H-triazole?
4-(4-chloro-3,5-difluorophenyl)-2H-triazole has a molecular weight of 215.59 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-difluorophenyl)-2H-triazole is sourced from PubChem (CID 166059838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).