6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H21N5 — CID 20565820

IUPAC6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCCc1nnc2n1-c1ccccc1C(N1CC=CCC1)=NC2
InChIInChI=1S/C18H21N5/c1-2-8-16-20-21-17-13-19-18(22-11-6-3-7-12-22)14-9-4-5-10-15(14)23(16)17/h3-6,9-10H,2,7-8,11-13H2,1H3
InChIKeyGVZGZTVRPBEZEO-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.74
Rot. Bonds2

About 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 20565820) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID20565820
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCCc1nnc2n1-c1ccccc1C(N1CC=CCC1)=NC2
InChIInChI=1S/C18H21N5/c1-2-8-16-20-21-17-13-19-18(22-11-6-3-7-12-22)14-9-4-5-10-15(14)23(16)17/h3-6,9-10H,2,7-8,11-13H2,1H3
InChIKeyGVZGZTVRPBEZEO-UHFFFAOYSA-N
XLogP2.74
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 20565820) is 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCCc1nnc2n1-c1ccccc1C(N1CC=CCC1)=NC2.
What is the InChIKey of 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GVZGZTVRPBEZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-2-8-16-20-21-17-13-19-18(22-11-6-3-7-12-22)14-9-4-5-10-15(14)23(16)17/h3-6,9-10H,2,7-8,11-13H2,1H3.
What are the key properties of 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 307.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 20565820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).