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

C13H19F3N4O2 — CID 136559708

IUPACpropyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCCCOC(=O)N(C)Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C13H19F3N4O2/c1-3-6-22-12(21)19(2)8-11-18-17-10-5-4-9(7-20(10)11)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyJGINHPXUQYUXFC-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.38
Rot. Bonds4

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

propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (PubChem CID 136559708) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
PubChem CID136559708
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Namepropyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCCCOC(=O)N(C)Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C13H19F3N4O2/c1-3-6-22-12(21)19(2)8-11-18-17-10-5-4-9(7-20(10)11)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyJGINHPXUQYUXFC-UHFFFAOYSA-N
XLogP2.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate with MolForge

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Related Compounds

7-N-(tert-Butoxycarbonyl)-8-[cyclopropyl(fluoro)methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-alpha]pyrazine
CID 69362731
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
tert-butyl N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamate
CID 119106373
Tert-butyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 119106378
Ethyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 121022031
7-(tert-Butoxycarbonyl)-5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24776940
7-(tert-Butoxycarbonyl)-5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777309
tert-butyl (6R)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777574
Tert-butyl 3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-A]pyrazine-7(8H)-carboxylate
CID 24777687
7-tert-Butoxycarbonyl-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777688
7-tert-Butoxycarbonyl-8,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777806
Tert-butyl 4-(3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 68499878

Frequently Asked Questions

What is the IUPAC name of propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The IUPAC name of propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (CID 136559708) is propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is CCCOC(=O)N(C)Cc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The InChIKey is JGINHPXUQYUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-3-6-22-12(21)19(2)8-11-18-17-10-5-4-9(7-20(10)11)13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate has a molecular weight of 320.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 136559708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).