6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C31H17F15N6O — CID 87178670

IUPAC6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCc1c(-c2ccc(OC(F)(F)F)cc2)ccc2nnc(C(F)(F)F)n12.FC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H11F6N3O.C15H6F9N3/c1-2-12-11(9-3-5-10(6-4-9)26-16(20,21)22)7-8-13-23-24-14(25(12)13)15(17,18)19;16-13(17,18)8-2-3-9(10(5-8)14(19,20)21)7-1-4-11-25-26-12(15(22,23)24)27(11)6-7/h3-8H,2H2,1H3;1-6H
InChIKeyDCKAIQIBGRDXHK-UHFFFAOYSA-N
MW774.49 g/mol
LogP10.33
Rot. Bonds4

About 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 87178670) has the molecular formula C31H17F15N6O and a molecular weight of 774.49 g/mol. Its IUPAC name is 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID87178670
Molecular FormulaC31H17F15N6O
Molecular Weight774.49 g/mol
Exact Mass774.12
IUPAC Name6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCc1c(-c2ccc(OC(F)(F)F)cc2)ccc2nnc(C(F)(F)F)n12.FC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H11F6N3O.C15H6F9N3/c1-2-12-11(9-3-5-10(6-4-9)26-16(20,21)22)7-8-13-23-24-14(25(12)13)15(17,18)19;16-13(17,18)8-2-3-9(10(5-8)14(19,20)21)7-1-4-11-25-26-12(15(22,23)24)27(11)6-7/h3-8H,2H2,1H3;1-6H
InChIKeyDCKAIQIBGRDXHK-UHFFFAOYSA-N
XLogP10.33
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.49
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 87178670) is 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CCc1c(-c2ccc(OC(F)(F)F)cc2)ccc2nnc(C(F)(F)F)n12.FC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(C(F)(F)F)c1.
What is the InChIKey of 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DCKAIQIBGRDXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O.C15H6F9N3/c1-2-12-11(9-3-5-10(6-4-9)26-16(20,21)22)7-8-13-23-24-14(25(12)13)15(17,18)19;16-13(17,18)8-2-3-9(10(5-8)14(19,20)21)7-1-4-11-25-26-12(15(22,23)24)27(11)6-7/h3-8H,2H2,1H3;1-6H.
What are the key properties of 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 774.49 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;5-ethyl-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 87178670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).