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)

C22H23F6N5O5S — CID 155824607

IUPAC1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nnc2c1C(COCc1cccnc1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.2C2HF3O2/c1-22-18-15(13-24-12-14-4-2-6-19-8-14)9-23(11-17(18)20-21-22)10-16-5-3-7-25-16;2*3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;2*(H,6,7)
InChIKeyZHTHKFXZALURGH-UHFFFAOYSA-N
MW583.51 g/mol
LogP3.85
Rot. Bonds6

About 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)

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) (PubChem CID 155824607) has the molecular formula C22H23F6N5O5S and a molecular weight of 583.51 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824607
Molecular FormulaC22H23F6N5O5S
Molecular Weight583.51 g/mol
Exact Mass583.13
IUPAC Name1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nnc2c1C(COCc1cccnc1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.2C2HF3O2/c1-22-18-15(13-24-12-14-4-2-6-19-8-14)9-23(11-17(18)20-21-22)10-16-5-3-7-25-16;2*3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;2*(H,6,7)
InChIKeyZHTHKFXZALURGH-UHFFFAOYSA-N
XLogP3.85
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

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
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
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
N,N-dimethyl-2-[[(7S)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]acetamide
CID 97383334
1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824715
1-methyl-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 134076766
(7S)-7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383358
(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
(7S)-1-methyl-5-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383391
5-(cyclopropylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131662945

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cn1nnc2c1C(COCc1cccnc1)CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is ZHTHKFXZALURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.2C2HF3O2/c1-22-18-15(13-24-12-14-4-2-6-19-8-14)9-23(11-17(18)20-21-22)10-16-5-3-7-25-16;2*3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 583.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155824607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).