1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole

C16H11ClF3N3 — CID 134960955

IUPAC1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C16H11ClF3N3/c17-14-7-1-11(2-8-14)9-23-10-15(21-22-23)12-3-5-13(6-4-12)16(18,19)20/h1-8,10H,9H2
InChIKeyCQKPZOVXCKADLF-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.67
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole

1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 134960955) has the molecular formula C16H11ClF3N3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID134960955
Molecular FormulaC16H11ClF3N3
Molecular Weight337.73 g/mol
Exact Mass337.06
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C16H11ClF3N3/c17-14-7-1-11(2-8-14)9-23-10-15(21-22-23)12-3-5-13(6-4-12)16(18,19)20/h1-8,10H,9H2
InChIKeyCQKPZOVXCKADLF-UHFFFAOYSA-N
XLogP4.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole (CID 134960955) is 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is CQKPZOVXCKADLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3/c17-14-7-1-11(2-8-14)9-23-10-15(21-22-23)12-3-5-13(6-4-12)16(18,19)20/h1-8,10H,9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole?
1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 337.73 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 134960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).