N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H16F3N5O — CID 133273809

IUPACN-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCN(CC1CCCO1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H16F3N5O/c1-2-20(8-9-4-3-7-22-9)11-6-5-10-17-18-12(13(14,15)16)21(10)19-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHEQKDXVEORNAAS-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.15
Rot. Bonds4

About N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133273809) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133273809
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCN(CC1CCCO1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H16F3N5O/c1-2-20(8-9-4-3-7-22-9)11-6-5-10-17-18-12(13(14,15)16)21(10)19-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHEQKDXVEORNAAS-UHFFFAOYSA-N
XLogP2.15
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133273809) is N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCN(CC1CCCO1)c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HEQKDXVEORNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-2-20(8-9-4-3-7-22-9)11-6-5-10-17-18-12(13(14,15)16)21(10)19-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 315.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133273809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).