(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate

C24H16ClN5O3 — CID 21413349

IUPAC(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
SMILESNC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC(=O)c1ccccc1
InChIInChI=1S/C24H16ClN5O3/c25-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)27-23(22-28-21(20(26)31)29-30(18)22)33-24(32)15-9-5-2-6-10-15/h1-13,23H,(H2,26,31)
InChIKeyVTHOOIBEUBROPL-UHFFFAOYSA-N
MW457.88 g/mol
LogP3.73
Rot. Bonds4

About (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate

(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate (PubChem CID 21413349) has the molecular formula C24H16ClN5O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate.

Molecular Properties

Compound Name(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
PubChem CID21413349
Molecular FormulaC24H16ClN5O3
Molecular Weight457.88 g/mol
Exact Mass457.09
IUPAC Name(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
SMILESNC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC(=O)c1ccccc1
InChIInChI=1S/C24H16ClN5O3/c25-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)27-23(22-28-21(20(26)31)29-30(18)22)33-24(32)15-9-5-2-6-10-15/h1-13,23H,(H2,26,31)
InChIKeyVTHOOIBEUBROPL-UHFFFAOYSA-N
XLogP3.73
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 21413379
[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
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 57236670
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802015
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181051

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate?
The IUPAC name of (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate (CID 21413349) is (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate.
What is the SMILES notation for (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate?
The canonical SMILES for (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate is NC(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC(=O)c1ccccc1.
What is the InChIKey of (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate?
The InChIKey is VTHOOIBEUBROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3/c25-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)27-23(22-28-21(20(26)31)29-30(18)22)33-24(32)15-9-5-2-6-10-15/h1-13,23H,(H2,26,31).
What are the key properties of (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate?
(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate has a molecular weight of 457.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate is sourced from PubChem (CID 21413349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).