5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole

C16H9Cl2F4N3O — CID 44816759

IUPAC5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2F4N3O/c1-26-9-3-4-10(11(17)7-9)14-15(18)25(24-23-14)13-5-2-8(6-12(13)19)16(20,21)22/h2-7H,1H3
InChIKeyMPAMIMZFQCSGAJ-UHFFFAOYSA-N
MW406.17 g/mol
LogP5.41
Rot. Bonds3

About 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole

5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole (PubChem CID 44816759) has the molecular formula C16H9Cl2F4N3O and a molecular weight of 406.17 g/mol. Its IUPAC name is 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole
PubChem CID44816759
Molecular FormulaC16H9Cl2F4N3O
Molecular Weight406.17 g/mol
Exact Mass405.01
IUPAC Name5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2F4N3O/c1-26-9-3-4-10(11(17)7-9)14-15(18)25(24-23-14)13-5-2-8(6-12(13)19)16(20,21)22/h2-7H,1H3
InChIKeyMPAMIMZFQCSGAJ-UHFFFAOYSA-N
XLogP5.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.17
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole (CID 44816759) is 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole is COc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole?
The InChIKey is MPAMIMZFQCSGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F4N3O/c1-26-9-3-4-10(11(17)7-9)14-15(18)25(24-23-14)13-5-2-8(6-12(13)19)16(20,21)22/h2-7H,1H3.
What are the key properties of 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole?
5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole has a molecular weight of 406.17 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-chloro-4-methoxyphenyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 44816759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).