8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C19H22N6O — CID 131694746

IUPAC8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1Cc2nnc(COc3cccnc3)n2CCN1Cc1cccnc1
InChIInChI=1S/C19H22N6O/c1-15-10-18-22-23-19(14-26-17-5-3-7-21-12-17)25(18)9-8-24(15)13-16-4-2-6-20-11-16/h2-7,11-12,15H,8-10,13-14H2,1H3
InChIKeyKOPCBZRZCXCLKI-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.09
Rot. Bonds5

About 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 131694746) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID131694746
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1Cc2nnc(COc3cccnc3)n2CCN1Cc1cccnc1
InChIInChI=1S/C19H22N6O/c1-15-10-18-22-23-19(14-26-17-5-3-7-21-12-17)25(18)9-8-24(15)13-16-4-2-6-20-11-16/h2-7,11-12,15H,8-10,13-14H2,1H3
InChIKeyKOPCBZRZCXCLKI-UHFFFAOYSA-N
XLogP2.09
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131694585
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
(8R)-8-methyl-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-3-yloxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97422049
3-[(3-bromo-2-methylpiperidin-1-yl)methyl]pyridine
CID 130756994
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405262
3-[(2-ethylpiperidin-1-yl)methyl]pyridine
CID 47021485
[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine
CID 96597473
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
N'-hydroxy-1-(pyridin-3-ylmethyl)piperidine-2-carboximidamide
CID 77041710
7-(cyclohexylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155878450
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155843801
7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155874766

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 131694746) is 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC1Cc2nnc(COc3cccnc3)n2CCN1Cc1cccnc1.
What is the InChIKey of 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is KOPCBZRZCXCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-15-10-18-22-23-19(14-26-17-5-3-7-21-12-17)25(18)9-8-24(15)13-16-4-2-6-20-11-16/h2-7,11-12,15H,8-10,13-14H2,1H3.
What are the key properties of 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 350.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 131694746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).