1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

C18H17N5O2 — CID 167934152

IUPAC1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc3nncn23)c2ccccc21
InChIInChI=1S/C18H17N5O2/c1-13(24)21-10-5-11-22(15-7-3-2-6-14(15)21)18(25)16-8-4-9-17-20-19-12-23(16)17/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyZTIPHBROZOXHLF-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.13
Rot. Bonds1

About 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 167934152) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID167934152
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc3nncn23)c2ccccc21
InChIInChI=1S/C18H17N5O2/c1-13(24)21-10-5-11-22(15-7-3-2-6-14(15)21)18(25)16-8-4-9-17-20-19-12-23(16)17/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyZTIPHBROZOXHLF-UHFFFAOYSA-N
XLogP2.13
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 167934152) is 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cccc3nncn23)c2ccccc21.
What is the InChIKey of 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is ZTIPHBROZOXHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13(24)21-10-5-11-22(15-7-3-2-6-14(15)21)18(25)16-8-4-9-17-20-19-12-23(16)17/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 335.37 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-([1,2,4]triazolo[4,3-a]pyridine-5-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 167934152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).