N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C18H17F3N4O — CID 71235283

IUPACN-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESFC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)13-3-1-2-12(10-13)17-24-23-16-5-4-15(11-25(16)17)22-14-6-8-26-9-7-14/h1-5,10-11,14,22H,6-9H2
InChIKeyHEAKBVRPNWMRHN-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.01
Rot. Bonds3

About N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine

N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 71235283) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID71235283
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC NameN-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESFC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)13-3-1-2-12(10-13)17-24-23-16-5-4-15(11-25(16)17)22-14-6-8-26-9-7-14/h1-5,10-11,14,22H,6-9H2
InChIKeyHEAKBVRPNWMRHN-UHFFFAOYSA-N
XLogP4.01
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 71235283) is N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine is FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1.
What is the InChIKey of N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is HEAKBVRPNWMRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)13-3-1-2-12(10-13)17-24-23-16-5-4-15(11-25(16)17)22-14-6-8-26-9-7-14/h1-5,10-11,14,22H,6-9H2.
What are the key properties of N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 362.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 71235283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).