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

C26H23N5O — CID 52933165

IUPACN-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)CCc1ccccc1
InChIInChI=1S/C26H23N5O/c1-18-29-30-26-25(27-23(32)17-16-19-10-4-2-5-11-19)28-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)26/h2-15,25H,16-17H2,1H3,(H,27,32)
InChIKeyXJFOIGOFHXJCFG-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.17
Rot. Bonds5

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

N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide (PubChem CID 52933165) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
PubChem CID52933165
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC NameN-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)CCc1ccccc1
InChIInChI=1S/C26H23N5O/c1-18-29-30-26-25(27-23(32)17-16-19-10-4-2-5-11-19)28-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)26/h2-15,25H,16-17H2,1H3,(H,27,32)
InChIKeyXJFOIGOFHXJCFG-UHFFFAOYSA-N
XLogP4.17
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
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-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 59976283
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 123617080
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
CID 52934129
N-(1-methyl-2-oxo-5-phenyl-3H-pyrido[4,3-e][1,4]diazepin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 18969032

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide?
The IUPAC name of N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide (CID 52933165) is N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide?
The canonical SMILES for N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)CCc1ccccc1.
What is the InChIKey of N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide?
The InChIKey is XJFOIGOFHXJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-18-29-30-26-25(27-23(32)17-16-19-10-4-2-5-11-19)28-24(20-12-6-3-7-13-20)21-14-8-9-15-22(21)31(18)26/h2-15,25H,16-17H2,1H3,(H,27,32).
What are the key properties of N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide?
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide has a molecular weight of 421.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 52933165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).