1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H25F6N5O5 — CID 155824961

IUPAC1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nnc2c1C(COCc1ccccc1)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.2C2HF3O2/c1-24-20-18(15-26-14-16-6-3-2-4-7-16)12-25(13-19(20)22-23-24)11-17-8-5-9-21-10-17;2*3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;2*(H,6,7)
InChIKeyRUAXWTFCLUVNDT-UHFFFAOYSA-N
MW577.48 g/mol
LogP3.79
Rot. Bonds6

About 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824961) has the molecular formula C24H25F6N5O5 and a molecular weight of 577.48 g/mol. Its IUPAC name is 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824961
Molecular FormulaC24H25F6N5O5
Molecular Weight577.48 g/mol
Exact Mass577.18
IUPAC Name1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nnc2c1C(COCc1ccccc1)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.2C2HF3O2/c1-24-20-18(15-26-14-16-6-3-2-4-7-16)12-25(13-19(20)22-23-24)11-17-8-5-9-21-10-17;2*3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;2*(H,6,7)
InChIKeyRUAXWTFCLUVNDT-UHFFFAOYSA-N
XLogP3.79
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824607
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155842050
5-[(4-fluorophenyl)methyl]-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844898
(7S)-7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383358
1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824715
2-[[(7R)-1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 97383373
(7R)-5-(furan-3-ylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97406253
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
5-(cyclopropylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131662945
1-methyl-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 134076766
N,N-dimethyl-2-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 134072220
1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 131644405

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155824961) is 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1nnc2c1C(COCc1ccccc1)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RUAXWTFCLUVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.2C2HF3O2/c1-24-20-18(15-26-14-16-6-3-2-4-7-16)12-25(13-19(20)22-23-24)11-17-8-5-9-21-10-17;2*3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;2*(H,6,7).
What are the key properties of 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).