7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine

C34H32F6N6 — CID 139042150

IUPAC7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine
SMILESCCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12.CCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12
InChIInChI=1S/2C17H16F3N3/c2*1-2-3-5-14-6-4-7-15-16(21-22-23(14)15)12-8-10-13(11-9-12)17(18,19)20/h2*4,6-11H,2-3,5H2,1H3
InChIKeyVMNBBUVBZLHTNI-UHFFFAOYSA-N
MW638.66 g/mol
LogP9.52
Rot. Bonds8

About 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine

7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine (PubChem CID 139042150) has the molecular formula C34H32F6N6 and a molecular weight of 638.66 g/mol. Its IUPAC name is 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine
PubChem CID139042150
Molecular FormulaC34H32F6N6
Molecular Weight638.66 g/mol
Exact Mass638.26
IUPAC Name7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine
SMILESCCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12.CCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12
InChIInChI=1S/2C17H16F3N3/c2*1-2-3-5-14-6-4-7-15-16(21-22-23(14)15)12-8-10-13(11-9-12)17(18,19)20/h2*4,6-11H,2-3,5H2,1H3
InChIKeyVMNBBUVBZLHTNI-UHFFFAOYSA-N
XLogP9.52
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(1,9-Dimethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1,9-dimethylpyrido[3,4-b]indole
CID 127029053
7-Butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine
CID 139042151
6-Methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
CID 139093191
12,16-Bis(4-methylphenyl)-2,9,13,14,15-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,13,16-octaene
CID 44613560
3,7-Diphenyltriazolo[1,5-a]pyridine
CID 102228055
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));2-(4-quinolin-2-ylphenyl)quinoline
CID 59012303
14-(Fluoromethyl)-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
CID 71007642
14-Methyl-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
CID 71007645
3-(4-Tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 90448919
3-(4-Tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
CID 90448923
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine
CID 118059415
6-(3,5-Dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
CID 118059981

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine?
The IUPAC name of 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine (CID 139042150) is 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine?
The canonical SMILES for 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine is CCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12.CCCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)nnn12.
What is the InChIKey of 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine?
The InChIKey is VMNBBUVBZLHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16F3N3/c2*1-2-3-5-14-6-4-7-15-16(21-22-23(14)15)12-8-10-13(11-9-12)17(18,19)20/h2*4,6-11H,2-3,5H2,1H3.
What are the key properties of 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine?
7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine has a molecular weight of 638.66 g/mol, XLogP of 9.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine is sourced from PubChem (CID 139042150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).