ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate

C19H15ClN4O2 — CID 57010055

IUPACethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H15ClN4O2/c1-2-26-19(25)18-23-22-16-11-21-17(12-7-3-5-9-14(12)20)13-8-4-6-10-15(13)24(16)18/h3-10H,2,11H2,1H3
InChIKeyFLCLBSNUKIOQMZ-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.45
Rot. Bonds3

About ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate

ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate (PubChem CID 57010055) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
PubChem CID57010055
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Nameethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H15ClN4O2/c1-2-26-19(25)18-23-22-16-11-21-17(12-7-3-5-9-14(12)20)13-8-4-6-10-15(13)24(16)18/h3-10H,2,11H2,1H3
InChIKeyFLCLBSNUKIOQMZ-UHFFFAOYSA-N
XLogP3.45
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
CID 21420466
2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 12612398
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
1-[6-(2-chlorophenyl)-2-ethyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487186
ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
CID 10401909
1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 71101386
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079782
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate (CID 57010055) is ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate?
The InChIKey is FLCLBSNUKIOQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-2-26-19(25)18-23-22-16-11-21-17(12-7-3-5-9-14(12)20)13-8-4-6-10-15(13)24(16)18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate?
ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate has a molecular weight of 366.81 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate is sourced from PubChem (CID 57010055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).