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

C17H24N6 — CID 97413613

IUPAC8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESc1cncc(CN2CCCn3c(CN4CCCC4)nnc3C2)c1
InChIInChI=1S/C17H24N6/c1-2-8-21(7-1)13-16-19-20-17-14-22(9-4-10-23(16)17)12-15-5-3-6-18-11-15/h3,5-6,11H,1-2,4,7-10,12-14H2
InChIKeyHORUHFNNWBDANT-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.67
Rot. Bonds4

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

8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 97413613) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID97413613
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESc1cncc(CN2CCCn3c(CN4CCCC4)nnc3C2)c1
InChIInChI=1S/C17H24N6/c1-2-8-21(7-1)13-16-19-20-17-14-22(9-4-10-23(16)17)12-15-5-3-6-18-11-15/h3,5-6,11H,1-2,4,7-10,12-14H2
InChIKeyHORUHFNNWBDANT-UHFFFAOYSA-N
XLogP1.67
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 154801740
2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 97405626
3-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine
CID 126767410
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
7-(cyclohexylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155878450
7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155874766
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
CID 166017108

Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 97413613) is 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is c1cncc(CN2CCCn3c(CN4CCCC4)nnc3C2)c1.
What is the InChIKey of 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is HORUHFNNWBDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-2-8-21(7-1)13-16-19-20-17-14-22(9-4-10-23(16)17)12-15-5-3-6-18-11-15/h3,5-6,11H,1-2,4,7-10,12-14H2.
What are the key properties of 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 312.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 97413613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).