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

C26H23N5O2 — CID 52934809

IUPAC2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCCc1ccccc1
InChIInChI=1S/C26H23N5O2/c1-18-29-30-25-24(28-26(32)33-17-16-19-10-4-2-5-11-19)27-23(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)25/h2-15,24H,16-17H2,1H3,(H,28,32)
InChIKeyGTGVEKDKLNURHY-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.39
Rot. Bonds5

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

2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52934809) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Name2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52934809
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCCc1ccccc1
InChIInChI=1S/C26H23N5O2/c1-18-29-30-25-24(28-26(32)33-17-16-19-10-4-2-5-11-19)27-23(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)25/h2-15,24H,16-17H2,1H3,(H,28,32)
InChIKeyGTGVEKDKLNURHY-UHFFFAOYSA-N
XLogP4.39
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl 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

N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 123617080
1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
CID 52935909
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
CID 126654251
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 88945522
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52934809) is 2-phenylethyl 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 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is GTGVEKDKLNURHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-18-29-30-25-24(28-26(32)33-17-16-19-10-4-2-5-11-19)27-23(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)25/h2-15,24H,16-17H2,1H3,(H,28,32).
What are the key properties of 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 437.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52934809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).