8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H13N5 — CID 71811108

IUPAC8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-10H,11H2,2H3
InChIKeyLQKOTGTWBANJBS-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.30
Rot. Bonds1

About 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 71811108) has the molecular formula C18H13N5 and a molecular weight of 299.34 g/mol. Its IUPAC name is 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID71811108
Molecular FormulaC18H13N5
Molecular Weight299.34 g/mol
Exact Mass299.12
IUPAC Name8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-10H,11H2,2H3
InChIKeyLQKOTGTWBANJBS-UHFFFAOYSA-N
XLogP2.30
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 71811108) is 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2.
What is the InChIKey of 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is LQKOTGTWBANJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-10H,11H2,2H3.
What are the key properties of 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 299.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 71811108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).