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

C22H29F3N4O4 — CID 155824715

IUPAC1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2c1C(COCc1ccccc1)CN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-23-20-18(15-26-14-17-5-3-2-4-6-17)12-24(13-19(20)21-22-23)11-16-7-9-25-10-8-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)
InChIKeyJFMLZTHOKRBGNG-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.99
Rot. Bonds6

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

1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155824715) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155824715
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1nnc2c1C(COCc1ccccc1)CN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-23-20-18(15-26-14-17-5-3-2-4-6-17)12-24(13-19(20)21-22-23)11-16-7-9-25-10-8-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)
InChIKeyJFMLZTHOKRBGNG-UHFFFAOYSA-N
XLogP2.99
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 155824715) is 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cn1nnc2c1C(COCc1ccccc1)CN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is JFMLZTHOKRBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c1-23-20-18(15-26-14-17-5-3-2-4-6-17)12-24(13-19(20)21-22-23)11-16-7-9-25-10-8-16;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7).
What are the key properties of 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).