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

C19H25F3N4O3 — CID 118742959

IUPAC5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCc3c(nnn3C)C2COC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.C2HF3O2/c1-4-13-5-7-14(8-6-13)11-21-10-9-15-17(16(21)12-22-3)18-19-20(15)2;3-2(4,5)1(6)7/h5-8,16H,4,9-12H2,1-3H3;(H,6,7)
InChIKeyTVDQLMNQFHQWAC-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.76
Rot. Bonds5

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

5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118742959) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118742959
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCc3c(nnn3C)C2COC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.C2HF3O2/c1-4-13-5-7-14(8-6-13)11-21-10-9-15-17(16(21)12-22-3)18-19-20(15)2;3-2(4,5)1(6)7/h5-8,16H,4,9-12H2,1-3H3;(H,6,7)
InChIKeyTVDQLMNQFHQWAC-UHFFFAOYSA-N
XLogP2.76
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118742959) is 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCc3c(nnn3C)C2COC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is TVDQLMNQFHQWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.C2HF3O2/c1-4-13-5-7-14(8-6-13)11-21-10-9-15-17(16(21)12-22-3)18-19-20(15)2;3-2(4,5)1(6)7/h5-8,16H,4,9-12H2,1-3H3;(H,6,7).
What are the key properties of 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).