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

C18H17F3N4O2 — CID 71227727

IUPACN-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESFC(F)(F)Oc1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-15-3-1-2-12(10-15)17-24-23-16-5-4-14(11-25(16)17)22-13-6-8-26-9-7-13/h1-5,10-11,13,22H,6-9H2
InChIKeyFMKVUZFYCBXUSP-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.89
Rot. Bonds4

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

N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 71227727) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID71227727
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC NameN-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESFC(F)(F)Oc1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-15-3-1-2-12(10-15)17-24-23-16-5-4-14(11-25(16)17)22-13-6-8-26-9-7-13/h1-5,10-11,13,22H,6-9H2
InChIKeyFMKVUZFYCBXUSP-UHFFFAOYSA-N
XLogP3.89
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 71227727) is N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine is FC(F)(F)Oc1cccc(-c2nnc3ccc(NC4CCOCC4)cn23)c1.
What is the InChIKey of N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is FMKVUZFYCBXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)27-15-3-1-2-12(10-15)17-24-23-16-5-4-14(11-25(16)17)22-13-6-8-26-9-7-13/h1-5,10-11,13,22H,6-9H2.
What are the key properties of N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 378.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 71227727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).