ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

C20H18ClN5O2 — CID 52933159

IUPACethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESCCOC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C20H18ClN5O2/c1-3-28-20(27)23-18-19-25-24-12(2)26(19)16-7-5-4-6-15(16)17(22-18)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyLWEODHHVWRXEBT-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.82
Rot. Bonds3

About ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 52933159) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
PubChem CID52933159
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Nameethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESCCOC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C20H18ClN5O2/c1-3-28-20(27)23-18-19-25-24-12(2)26(19)16-7-5-4-6-15(16)17(22-18)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,23,27)
InChIKeyLWEODHHVWRXEBT-UHFFFAOYSA-N
XLogP3.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Adinazolam
CID 37632
4'-chloro Deschloroalprazolam
CID 142641556
GW841819X
CID 13953710
Benzyl [(4r)-1-Methyl-6-Phenyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]carbamate
CID 53318989
8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine
CID 119094
1-(4-Chloro-phenyl)-3-(6-phenyl-4H-2,3,5,10b-tetraaza-benzo[e]azulen-4-yl)-urea
CID 13953715
1-(4-chlorophenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 13953716
benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933655
ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933893
1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 52935478
Desmethyladinazolam
CID 12611937
ethyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 72702849

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The IUPAC name of ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (CID 52933159) is ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The canonical SMILES for ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is CCOC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21.
What is the InChIKey of ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The InChIKey is LWEODHHVWRXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-3-28-20(27)23-18-19-25-24-12(2)26(19)16-7-5-4-6-15(16)17(22-18)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 395.85 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 52933159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).