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

C19H13ClN4 — CID 14851901

IUPAC6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13ClN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3
InChIKeyLOZNAQDBHKVLRN-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.56
Rot. Bonds1

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

6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851901) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851901
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13ClN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3
InChIKeyLOZNAQDBHKVLRN-UHFFFAOYSA-N
XLogP3.56
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alprazolam
CID 2118
Triazolam
CID 5556
Estazolam
CID 3261
Adinazolam
CID 37632
Phenazolam
CID 1032830
alpha-Hydroxytriazolam
CID 1963
Clonazolam
CID 12317881
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 10359044
4-Hydroxytriazolam
CID 128260
4'-chloro Deschloroalprazolam
CID 142641556
BzT-7
CID 20350618
8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851900

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851901) is 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2.
What is the InChIKey of 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is LOZNAQDBHKVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3.
What are the key properties of 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 332.79 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).