[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine

C13H19F3N4O — CID 115440816

IUPAC[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nnc3n2CC(C(F)(F)F)CC3)CCOCC1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)9-1-2-10-18-19-11(20(10)7-9)12(8-17)3-5-21-6-4-12/h9H,1-8,17H2
InChIKeyHUWXIADRIANXRU-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.41
Rot. Bonds2

About [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine

[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine (PubChem CID 115440816) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine
PubChem CID115440816
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nnc3n2CC(C(F)(F)F)CC3)CCOCC1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)9-1-2-10-18-19-11(20(10)7-9)12(8-17)3-5-21-6-4-12/h9H,1-8,17H2
InChIKeyHUWXIADRIANXRU-UHFFFAOYSA-N
XLogP1.41
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine (CID 115440816) is [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine is NCC1(c2nnc3n2CC(C(F)(F)F)CC3)CCOCC1.
What is the InChIKey of [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine?
The InChIKey is HUWXIADRIANXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)9-1-2-10-18-19-11(20(10)7-9)12(8-17)3-5-21-6-4-12/h9H,1-8,17H2.
What are the key properties of [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine?
[4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine has a molecular weight of 304.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 115440816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).