3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H20N6 — CID 56895660

IUPAC3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(Cc2nnc3n2CCN(c2ccc4cc[nH]c4n2)CC3)cc1
InChIInChI=1S/C20H20N6/c1-2-4-15(5-3-1)14-19-24-23-18-9-11-25(12-13-26(18)19)17-7-6-16-8-10-21-20(16)22-17/h1-8,10H,9,11-14H2,(H,21,22)
InChIKeyCTORGMINYVQLKB-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.81
Rot. Bonds3

About 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56895660) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56895660
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(Cc2nnc3n2CCN(c2ccc4cc[nH]c4n2)CC3)cc1
InChIInChI=1S/C20H20N6/c1-2-4-15(5-3-1)14-19-24-23-18-9-11-25(12-13-26(18)19)17-7-6-16-8-10-21-20(16)22-17/h1-8,10H,9,11-14H2,(H,21,22)
InChIKeyCTORGMINYVQLKB-UHFFFAOYSA-N
XLogP2.81
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56895660) is 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is c1ccc(Cc2nnc3n2CCN(c2ccc4cc[nH]c4n2)CC3)cc1.
What is the InChIKey of 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is CTORGMINYVQLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-2-4-15(5-3-1)14-19-24-23-18-9-11-25(12-13-26(18)19)17-7-6-16-8-10-21-20(16)22-17/h1-8,10H,9,11-14H2,(H,21,22).
What are the key properties of 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 344.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 56895660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).