1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole

C16H11ClF3N3O — CID 70903714

IUPAC1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole
SMILESCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O/c1-24-15-6-5-12(17)8-13(15)23-14(9-21-22-23)10-3-2-4-11(7-10)16(18,19)20/h2-9H,1H3
InChIKeyYCAAPGRWMRHZCN-UHFFFAOYSA-N
MW353.73 g/mol
LogP4.62
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole

1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole (PubChem CID 70903714) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole
PubChem CID70903714
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole
SMILESCOc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O/c1-24-15-6-5-12(17)8-13(15)23-14(9-21-22-23)10-3-2-4-11(7-10)16(18,19)20/h2-9H,1H3
InChIKeyYCAAPGRWMRHZCN-UHFFFAOYSA-N
XLogP4.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole (CID 70903714) is 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole is COc1ccc(Cl)cc1-n1nncc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole?
The InChIKey is YCAAPGRWMRHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c1-24-15-6-5-12(17)8-13(15)23-14(9-21-22-23)10-3-2-4-11(7-10)16(18,19)20/h2-9H,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole?
1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole has a molecular weight of 353.73 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 70903714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).