methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate

C14H14F3N5O2 — CID 66978625

IUPACmethyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CN2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C14H14F3N5O2/c1-24-12(23)9-2-3-18-10(6-9)7-21-4-5-22-11(8-21)19-20-13(22)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBRRMFQPYYQSWJE-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate

methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate (PubChem CID 66978625) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate
PubChem CID66978625
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CN2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C14H14F3N5O2/c1-24-12(23)9-2-3-18-10(6-9)7-21-4-5-22-11(8-21)19-20-13(22)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBRRMFQPYYQSWJE-UHFFFAOYSA-N
XLogP1.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 6-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate
CID 24776312
Ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134153200
Methyl 3-(2-fluorophenyl)triazolo[4,5-b]pyridine-6-carboxylate
CID 12445502
2-(4-phenyl-5-(2-pyridyl)-4H-1,2,4-triazol-3-yl)nicotinic acid
CID 91215108
Methyl imidazo[1,5-a]pyridine-7-carboxylate
CID 12132798
Methyl 2-(trifluoromethyl)imidazo(1,2-a)pyridine-6-carboxylate
CID 71671570
Methyl 3-(difluoromethyl)-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylate
CID 81343114
2-[(4H-1,2,4-triazol-4-yl)methyl]pyridine-4-carboxylic acid
CID 114325464
2-(4-methyl-4H-1,2,4-triazol-3-yl)pyridine-3-carboxylic acid
CID 145913470
Methyl 3-methyl-2-trifluoromethyl-3h-imidazo[4,5-b]-pyridine-6-carboxylate
CID 145925874
Methyl 6-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]pyridazine-3-carboxylate
CID 72015652
[(2R)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl imidazo[1,5-a]pyridine-7-carboxylate
CID 97795125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate (CID 66978625) is methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(CN2CCn3c(nnc3C(F)(F)F)C2)c1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate?
The InChIKey is BRRMFQPYYQSWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-24-12(23)9-2-3-18-10(6-9)7-21-4-5-22-11(8-21)19-20-13(22)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate?
methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 66978625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).