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

C20H19N5O2 — CID 52933893

IUPACethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCCOC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C20H19N5O2/c1-3-27-20(26)22-18-19-24-23-13(2)25(19)16-12-8-7-11-15(16)17(21-18)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,22,26)
InChIKeyYIIAEOSGRYXGSO-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.17
Rot. Bonds3

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

ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52933893) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52933893
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Nameethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCCOC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C20H19N5O2/c1-3-27-20(26)22-18-19-24-23-13(2)25(19)16-12-8-7-11-15(16)17(21-18)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,22,26)
InChIKeyYIIAEOSGRYXGSO-UHFFFAOYSA-N
XLogP3.17
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-(1-methyl-6-phenyl-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

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
[6-(2-Fluoro-phenyl)-4H-2,3,5,10b-tetraaza-benzo[e]azulen-4-yl]-carbamic acid benzyl ester
CID 13822924
6-phenyl-4-benzyloxycarbonylamino-4H-[1,2,4]triazolo-[4,3-a][1,4]benzodiazepin
CID 13953709
1-(4-chlorophenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 13953716
ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933159
benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933403
benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933407
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 52935478
1-[1-(5-Methyl-4H-[1,2,4]triazol-3-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10412837
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-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52933893) is ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.
What is the SMILES notation for ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is CCOC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21.
What is the InChIKey of ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is YIIAEOSGRYXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-3-27-20(26)22-18-19-24-23-13(2)25(19)16-12-8-7-11-15(16)17(21-18)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,22,26).
What are the key properties of ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 361.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52933893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).