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

C16H25F3N4O — CID 136560709

IUPACN-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCC1CC(CN(C)Cc2nnc3n2CCCC3C(F)(F)F)CCO1
InChIInChI=1S/C16H25F3N4O/c1-11-8-12(5-7-24-11)9-22(2)10-14-20-21-15-13(16(17,18)19)4-3-6-23(14)15/h11-13H,3-10H2,1-2H3
InChIKeyJVEBLEIGEHZDJB-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.96
Rot. Bonds4

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

N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 136560709) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID136560709
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC NameN-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCC1CC(CN(C)Cc2nnc3n2CCCC3C(F)(F)F)CCO1
InChIInChI=1S/C16H25F3N4O/c1-11-8-12(5-7-24-11)9-22(2)10-14-20-21-15-13(16(17,18)19)4-3-6-23(14)15/h11-13H,3-10H2,1-2H3
InChIKeyJVEBLEIGEHZDJB-UHFFFAOYSA-N
XLogP2.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 136560709) is N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is CC1CC(CN(C)Cc2nnc3n2CCCC3C(F)(F)F)CCO1.
What is the InChIKey of N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is JVEBLEIGEHZDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-11-8-12(5-7-24-11)9-22(2)10-14-20-21-15-13(16(17,18)19)4-3-6-23(14)15/h11-13H,3-10H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 346.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyloxan-4-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 136560709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).