1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole

C17H15ClFN3 — CID 121262898

IUPAC1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole
SMILESCC(C)c1c(-n2cc(-c3ccccc3)nn2)ccc(Cl)c1F
InChIInChI=1S/C17H15ClFN3/c1-11(2)16-15(9-8-13(18)17(16)19)22-10-14(20-21-22)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyHKPZNUSZFNRUQA-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.85
Rot. Bonds3

About 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole

1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole (PubChem CID 121262898) has the molecular formula C17H15ClFN3 and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole
PubChem CID121262898
Molecular FormulaC17H15ClFN3
Molecular Weight315.78 g/mol
Exact Mass315.09
IUPAC Name1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole
SMILESCC(C)c1c(-n2cc(-c3ccccc3)nn2)ccc(Cl)c1F
InChIInChI=1S/C17H15ClFN3/c1-11(2)16-15(9-8-13(18)17(16)19)22-10-14(20-21-22)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyHKPZNUSZFNRUQA-UHFFFAOYSA-N
XLogP4.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole?
The IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole (CID 121262898) is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole is CC(C)c1c(-n2cc(-c3ccccc3)nn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole?
The InChIKey is HKPZNUSZFNRUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3/c1-11(2)16-15(9-8-13(18)17(16)19)22-10-14(20-21-22)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole?
1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole has a molecular weight of 315.78 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-phenyltriazole is sourced from PubChem (CID 121262898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).