7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H21F6N5O6 — CID 118746117

IUPAC7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnc3n2CCN(Cc2ccco2)C3)c1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c1-3-14(9-18-5-1)12-23-13-17-20-19-16-11-21(6-7-22(16)17)10-15-4-2-8-24-15;2*3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-13H2;2*(H,6,7)
InChIKeyRFZJWIPYVKYOJF-UHFFFAOYSA-N
MW553.42 g/mol
LogP3.27
Rot. Bonds6

About 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746117) has the molecular formula C21H21F6N5O6 and a molecular weight of 553.42 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746117
Molecular FormulaC21H21F6N5O6
Molecular Weight553.42 g/mol
Exact Mass553.14
IUPAC Name7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnc3n2CCN(Cc2ccco2)C3)c1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c1-3-14(9-18-5-1)12-23-13-17-20-19-16-11-21(6-7-22(16)17)10-15-4-2-8-24-15;2*3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-13H2;2*(H,6,7)
InChIKeyRFZJWIPYVKYOJF-UHFFFAOYSA-N
XLogP3.27
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Furan-2-yl-5-(4-pyridin-4-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 10474725
2-Furan-2-yl-5-(4-pyridin-3-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11176361
2-Furan-2-yl-5-[4-(2-methyl-pyridin-3-ylmethyl)-piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11326769
5-[4-(2,4-Dimethyl-pyridin-3-ylmethyl)-piperazin-1-yl]-2-furan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11486549
{1-[1-(1,1-Dimethylpropyl)(1,2,3,4-tetraazol-5-yl)]-2-methylpropyl}(2-furylmet hyl)(3-pyridylmethyl)amine
CID 3193661
2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 11349851
2-(furan-2-yl)-5-N-[[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 11429256
3-[4-(Furan-2-ylmethyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 653236
(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646032
4-[5-(Furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 648830
Ethyl 2-(furan-2-yl)-5-piperidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 118707874
Ethyl 2-(furan-2-yl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 118707876

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746117) is 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnc3n2CCN(Cc2ccco2)C3)c1.
What is the InChIKey of 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RFZJWIPYVKYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2.2C2HF3O2/c1-3-14(9-18-5-1)12-23-13-17-20-19-16-11-21(6-7-22(16)17)10-15-4-2-8-24-15;2*3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-13H2;2*(H,6,7).
What are the key properties of 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).