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

C20H15Cl2N5O3 — CID 21413400

IUPAC[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
SMILESCNC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O
InChIInChI=1S/C20H15Cl2N5O3/c1-10(28)30-20-18-25-17(19(29)23-2)26-27(18)15-8-7-11(21)9-13(15)16(24-20)12-5-3-4-6-14(12)22/h3-9,20H,1-2H3,(H,23,29)
InChIKeyNXBYRGGBXAWYIS-UHFFFAOYSA-N
MW444.28 g/mol
LogP3.35
Rot. Bonds3

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

[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate (PubChem CID 21413400) has the molecular formula C20H15Cl2N5O3 and a molecular weight of 444.28 g/mol. Its IUPAC name is [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate.

Molecular Properties

Compound Name[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
PubChem CID21413400
Molecular FormulaC20H15Cl2N5O3
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Name[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
SMILESCNC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O
InChIInChI=1S/C20H15Cl2N5O3/c1-10(28)30-20-18-25-17(19(29)23-2)26-27(18)15-8-7-11(21)9-13(15)16(24-20)12-5-3-4-6-14(12)22/h3-9,20H,1-2H3,(H,23,29)
InChIKeyNXBYRGGBXAWYIS-UHFFFAOYSA-N
XLogP3.35
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
CID 21413349
8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 21413379
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide
CID 21442756
[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
8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine
CID 21413370
[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate
CID 54468334
(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

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The IUPAC name of [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate (CID 21413400) is [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-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-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The canonical SMILES for [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate is CNC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2OC(C)=O.
What is the InChIKey of [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
The InChIKey is NXBYRGGBXAWYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3/c1-10(28)30-20-18-25-17(19(29)23-2)26-27(18)15-8-7-11(21)9-13(15)16(24-20)12-5-3-4-6-14(12)22/h3-9,20H,1-2H3,(H,23,29).
What are the key properties of [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate?
[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate has a molecular weight of 444.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate is sourced from PubChem (CID 21413400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).