1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155834829

IUPAC1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2Cc3nnn(CC4CC4)c3C(COC)C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-3-15-6-7-16(24-15)10-21-9-14(12-23-2)18-17(11-21)19-20-22(18)8-13-4-5-13;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-12H2,1-2H3;(H,6,7)
InChIKeyZKFJGLLYFOTEGW-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.22
Rot. Bonds7

About 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155834829) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155834829
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2Cc3nnn(CC4CC4)c3C(COC)C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-3-15-6-7-16(24-15)10-21-9-14(12-23-2)18-17(11-21)19-20-22(18)8-13-4-5-13;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-12H2,1-2H3;(H,6,7)
InChIKeyZKFJGLLYFOTEGW-UHFFFAOYSA-N
XLogP3.22
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-(cyclopentylmethyl)-7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744440
(7S)-1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(3-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97390945
2-[[(7S)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 97383527
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 134070258
7-(methoxymethyl)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845445
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155855650
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688615
4-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155824345
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746695
2-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828740
2-[(1R)-cyclopent-2-en-1-yl]-1-[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97369064
[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 97369042

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 155834829) is 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is CCc1ccc(CN2Cc3nnn(CC4CC4)c3C(COC)C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKFJGLLYFOTEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-3-15-6-7-16(24-15)10-21-9-14(12-23-2)18-17(11-21)19-20-22(18)8-13-4-5-13;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-12H2,1-2H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[(5-ethylfuran-2-yl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).