5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole

C22H19F3N4O — CID 22242052

IUPAC5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole
SMILESCCCCC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CC1
InChIInChI=1S/C22H19F3N4O/c1-2-3-6-22(7-8-22)21-28-27-18-5-4-13(11-29(18)21)20-19(26-12-30-20)14-9-16(24)17(25)10-15(14)23/h4-5,9-12H,2-3,6-8H2,1H3
InChIKeyWQKSCTAEECXCCJ-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.69
Rot. Bonds6

About 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole

5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole (PubChem CID 22242052) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole
PubChem CID22242052
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole
SMILESCCCCC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CC1
InChIInChI=1S/C22H19F3N4O/c1-2-3-6-22(7-8-22)21-28-27-18-5-4-13(11-29(18)21)20-19(26-12-30-20)14-9-16(24)17(25)10-15(14)23/h4-5,9-12H,2-3,6-8H2,1H3
InChIKeyWQKSCTAEECXCCJ-UHFFFAOYSA-N
XLogP5.69
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4-Triazolo(4,3-a)pyridine, 6-(4-(2,5-difluorophenyl)-5-oxazolyl)-3-(1-methylethyl)-
CID 9949821
Triazolopyridine oxazole inhibitor 61
CID 9975266
Triazolopyridine
CID 5289514
Triazolopyridine oxazole inhibitor 55
CID 23647339
Triazolopyridine oxazole inhibitor 56
CID 23647340
Triazolopyridine oxazole inhibitor 6
CID 9902305
Triazolopyridine oxazole inhibitor 71
CID 9906682
Triazolopyridine oxazole inhibitor 32
CID 9922441
Triazolopyridine oxazole inhibitor 46
CID 9923086
Triazolopyridine oxazole inhibitor 41
CID 9944440
Triazolopyridine oxazole inhibitor 33
CID 9944763
Triazolopyridine oxazole inhibitor 3
CID 9944851

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole?
The IUPAC name of 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole (CID 22242052) is 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole.
What is the SMILES notation for 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole?
The canonical SMILES for 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole is CCCCC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CC1.
What is the InChIKey of 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole?
The InChIKey is WQKSCTAEECXCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-2-3-6-22(7-8-22)21-28-27-18-5-4-13(11-29(18)21)20-19(26-12-30-20)14-9-16(24)17(25)10-15(14)23/h4-5,9-12H,2-3,6-8H2,1H3.
What are the key properties of 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole?
5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole has a molecular weight of 412.42 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-butylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4-(2,4,5-trifluorophenyl)-1,3-oxazole is sourced from PubChem (CID 22242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).