[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate

C20H16Cl2N4O2 — CID 21413393

IUPAC[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
SMILESCCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O
InChIInChI=1S/C20H16Cl2N4O2/c1-3-17-23-19-20(28-11(2)27)24-18(13-6-4-5-7-15(13)22)14-10-12(21)8-9-16(14)26(19)25-17/h4-10,20H,3H2,1-2H3
InChIKeyXCMDOQQNBNJXEQ-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.55
Rot. Bonds3

About [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate

[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate (PubChem CID 21413393) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate.

Molecular Properties

Compound Name[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
PubChem CID21413393
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
SMILESCCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O
InChIInChI=1S/C20H16Cl2N4O2/c1-3-17-23-19-20(28-11(2)27)24-18(13-6-4-5-7-15(13)22)14-10-12(21)8-9-16(14)26(19)25-17/h4-10,20H,3H2,1-2H3
InChIKeyXCMDOQQNBNJXEQ-UHFFFAOYSA-N
XLogP4.55
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413400
8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine
CID 21413370
(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
CID 21413349
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate
CID 110180622
3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 91747138
(2R,3R,4R,5S,6R)-6-[[8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749392
(2R,3R,4R,5R,6R)-6-[[(4S)-8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545367
3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22312322
8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 21413379
[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one
CID 3033024

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The IUPAC name of [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate (CID 21413393) is [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate.
What is the SMILES notation for [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The canonical SMILES for [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate is CCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O.
What is the InChIKey of [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The InChIKey is XCMDOQQNBNJXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c1-3-17-23-19-20(28-11(2)27)24-18(13-6-4-5-7-15(13)22)14-10-12(21)8-9-16(14)26(19)25-17/h4-10,20H,3H2,1-2H3.
What are the key properties of [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate has a molecular weight of 415.28 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate is sourced from PubChem (CID 21413393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).