ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H26N4O — CID 144853101

IUPACethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC.CCc1ccc(C2=NCc3nnc(C)n3-c3ccc(OC)cc32)cc1
InChIInChI=1S/C20H20N4O.C2H6/c1-4-14-5-7-15(8-6-14)20-17-11-16(25-3)9-10-18(17)24-13(2)22-23-19(24)12-21-20;1-2/h5-11H,4,12H2,1-3H3;1-2H3
InChIKeyURJQIDBQVOHGEY-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.52
Rot. Bonds3

About ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 144853101) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Nameethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID144853101
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Nameethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC.CCc1ccc(C2=NCc3nnc(C)n3-c3ccc(OC)cc32)cc1
InChIInChI=1S/C20H20N4O.C2H6/c1-4-14-5-7-15(8-6-14)20-17-11-16(25-3)9-10-18(17)24-13(2)22-23-19(24)12-21-20;1-2/h5-11H,4,12H2,1-3H3;1-2H3
InChIKeyURJQIDBQVOHGEY-UHFFFAOYSA-N
XLogP4.52
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
CID 144546219
[(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
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
8-methoxy-6-phenyl-1-(phenylmethoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70508836
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
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
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
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
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
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
4-ethyl-13-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14857564
8-fluoro-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
CID 70508586

Frequently Asked Questions

What is the IUPAC name of ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 144853101) is ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC.CCc1ccc(C2=NCc3nnc(C)n3-c3ccc(OC)cc32)cc1.
What is the InChIKey of ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is URJQIDBQVOHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.C2H6/c1-4-14-5-7-15(8-6-14)20-17-11-16(25-3)9-10-18(17)24-13(2)22-23-19(24)12-21-20;1-2/h5-11H,4,12H2,1-3H3;1-2H3.
What are the key properties of ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 362.48 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 144853101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).