[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane

C23H26N4OS — CID 144853458

IUPAC[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane
SMILESCOc1ccc2c(c1)C(c1ccc(/C=C/S(C)(C)C)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H26N4OS/c1-16-25-26-22-15-24-23(20-14-19(28-2)10-11-21(20)27(16)22)18-8-6-17(7-9-18)12-13-29(3,4)5/h6-14H,15H2,1-5H3/b13-12+
InChIKeyGMZSUFHKROTPMC-OUKQBFOZSA-N
MW406.56 g/mol
LogP4.60
Rot. Bonds4

About [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane

[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane (PubChem CID 144853458) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane
PubChem CID144853458
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane
SMILESCOc1ccc2c(c1)C(c1ccc(/C=C/S(C)(C)C)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H26N4OS/c1-16-25-26-22-15-24-23(20-14-19(28-2)10-11-21(20)27(16)22)18-8-6-17(7-9-18)12-13-29(3,4)5/h6-14H,15H2,1-5H3/b13-12+
InChIKeyGMZSUFHKROTPMC-OUKQBFOZSA-N
XLogP4.60
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853101
ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
CID 144546219
N-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
CID 144853230
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone
CID 144853110
8-methoxy-6-phenyl-1-(phenylmethoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70508836
acetaldehyde;N-(4-acetamidobutyl)-3-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]sulfanylpropanamide;8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;N-methylethanamine
CID 144546274
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide
CID 144547011
3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
CID 144853318
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
CID 144853109
N-[2-(2-bromo-3,4-dimethyl-1,4-dihydroquinolin-6-yl)ethyl]acetamide;6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853784
N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide
CID 123592597

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane?
The IUPAC name of [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane (CID 144853458) is [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane?
The canonical SMILES for [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane is COc1ccc2c(c1)C(c1ccc(/C=C/S(C)(C)C)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane?
The InChIKey is GMZSUFHKROTPMC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-25-26-22-15-24-23(20-14-19(28-2)10-11-21(20)27(16)22)18-8-6-17(7-9-18)12-13-29(3,4)5/h6-14H,15H2,1-5H3/b13-12+.
What are the key properties of [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane?
[(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane has a molecular weight of 406.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenyl]ethenyl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 144853458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).