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

C14H21F3N4O2 — CID 136560703

IUPACmethyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H21F3N4O2/c1-20(7-3-4-13(22)23-2)9-12-19-18-11-6-5-10(8-21(11)12)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyWIDZDCMLTMTZOE-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.79
Rot. Bonds6

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

methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate (PubChem CID 136560703) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
PubChem CID136560703
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Namemethyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H21F3N4O2/c1-20(7-3-4-13(22)23-2)9-12-19-18-11-6-5-10(8-21(11)12)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyWIDZDCMLTMTZOE-UHFFFAOYSA-N
XLogP1.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83866407
Methyl 3-butan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 136557020
methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 164636707
Ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 90304476
Methyl 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 176159215
Methyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 176159345
methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
CID 64574986
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 64574987
methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
CID 64575751
ethyl 2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64575912
methyl 2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64577069
2,2-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 65247966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate (CID 136560703) is methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate is COC(=O)CCCN(C)Cc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The InChIKey is WIDZDCMLTMTZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-20(7-3-4-13(22)23-2)9-12-19-18-11-6-5-10(8-21(11)12)14(15,16)17/h10H,3-9H2,1-2H3.
What are the key properties of methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate has a molecular weight of 334.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate is sourced from PubChem (CID 136560703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).