6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile

C32H17F12N7O — CID 87178667

IUPAC6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1C(F)(F)F.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4c3)cc2)CC1
InChIInChI=1S/C17H11F3N4.C15H6F9N3O/c18-17(19,20)15-23-22-14-6-3-12(9-24(14)15)11-1-4-13(5-2-11)16(10-21)7-8-16;16-13(17,18)9-5-7(1-3-10(9)28-15(22,23)24)8-2-4-11-25-26-12(14(19,20)21)27(11)6-8/h1-6,9H,7-8H2;1-6H
InChIKeyPNRVMQOSHRIEFX-UHFFFAOYSA-N
MW743.51 g/mol
LogP9.30
Rot. Bonds4

About 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile

6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 87178667) has the molecular formula C32H17F12N7O and a molecular weight of 743.51 g/mol. Its IUPAC name is 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID87178667
Molecular FormulaC32H17F12N7O
Molecular Weight743.51 g/mol
Exact Mass743.13
IUPAC Name6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1C(F)(F)F.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4c3)cc2)CC1
InChIInChI=1S/C17H11F3N4.C15H6F9N3O/c18-17(19,20)15-23-22-14-6-3-12(9-24(14)15)11-1-4-13(5-2-11)16(10-21)7-8-16;16-13(17,18)9-5-7(1-3-10(9)28-15(22,23)24)8-2-4-11-25-26-12(14(19,20)21)27(11)6-8/h1-6,9H,7-8H2;1-6H
InChIKeyPNRVMQOSHRIEFX-UHFFFAOYSA-N
XLogP9.30
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.51
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 87178667) is 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1C(F)(F)F.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4c3)cc2)CC1.
What is the InChIKey of 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is PNRVMQOSHRIEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4.C15H6F9N3O/c18-17(19,20)15-23-22-14-6-3-12(9-24(14)15)11-1-4-13(5-2-11)16(10-21)7-8-16;16-13(17,18)9-5-7(1-3-10(9)28-15(22,23)24)8-2-4-11-25-26-12(14(19,20)21)27(11)6-8/h1-6,9H,7-8H2;1-6H.
What are the key properties of 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?
6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 743.51 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 87178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).