6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H18ClN5O — CID 14851856

IUPAC6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H18ClN5O/c1-17-29-30-24-16-28-25(20-8-2-3-9-22(20)26)21-14-18(10-11-23(21)31(17)24)6-5-13-32-19-7-4-12-27-15-19/h2-4,7-12,14-15H,13,16H2,1H3
InChIKeyFMXRCLHEYDEDDR-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.41
Rot. Bonds3

About 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851856) has the molecular formula C25H18ClN5O and a molecular weight of 439.91 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851856
Molecular FormulaC25H18ClN5O
Molecular Weight439.91 g/mol
Exact Mass439.12
IUPAC Name6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H18ClN5O/c1-17-29-30-24-16-28-25(20-8-2-3-9-22(20)26)21-14-18(10-11-23(21)31(17)24)6-5-13-32-19-7-4-12-27-15-19/h2-4,7-12,14-15H,13,16H2,1H3
InChIKeyFMXRCLHEYDEDDR-UHFFFAOYSA-N
XLogP4.41
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851856) is 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is FMXRCLHEYDEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O/c1-17-29-30-24-16-28-25(20-8-2-3-9-22(20)26)21-14-18(10-11-23(21)31(17)24)6-5-13-32-19-7-4-12-27-15-19/h2-4,7-12,14-15H,13,16H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 439.91 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).