2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

C17H20ClN5O — CID 119921121

IUPAC2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCl.O=c1n(CCN2CCNCc3ccccc32)nc2ccccn12
InChIInChI=1S/C17H19N5O.ClH/c23-17-21-9-4-3-7-16(21)19-22(17)12-11-20-10-8-18-13-14-5-1-2-6-15(14)20;/h1-7,9,18H,8,10-13H2;1H
InChIKeyJXKUDHPXUFTXCJ-UHFFFAOYSA-N
MW345.83 g/mol
LogP1.53
Rot. Bonds3

About 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (PubChem CID 119921121) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
PubChem CID119921121
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCl.O=c1n(CCN2CCNCc3ccccc32)nc2ccccn12
InChIInChI=1S/C17H19N5O.ClH/c23-17-21-9-4-3-7-16(21)19-22(17)12-11-20-10-8-18-13-14-5-1-2-6-15(14)20;/h1-7,9,18H,8,10-13H2;1H
InChIKeyJXKUDHPXUFTXCJ-UHFFFAOYSA-N
XLogP1.53
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The IUPAC name of 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (CID 119921121) is 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The canonical SMILES for 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is Cl.O=c1n(CCN2CCNCc3ccccc32)nc2ccccn12.
What is the InChIKey of 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The InChIKey is JXKUDHPXUFTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.ClH/c23-17-21-9-4-3-7-16(21)19-22(17)12-11-20-10-8-18-13-14-5-1-2-6-15(14)20;/h1-7,9,18H,8,10-13H2;1H.
What are the key properties of 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is sourced from PubChem (CID 119921121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).