ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane

C25H36N4O2 — CID 144546219

IUPACethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
SMILESCC.CC.CCC.COc1ccc2c(c1)C(c1ccc(O)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H16N4O2.C3H8.2C2H6/c1-11-20-21-17-10-19-18(12-3-5-13(23)6-4-12)15-9-14(24-2)7-8-16(15)22(11)17;1-3-2;2*1-2/h3-9,23H,10H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyYQGYMYWLASLQHJ-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.11
Rot. Bonds2

About ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane

ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane (PubChem CID 144546219) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane.

Molecular Properties

Compound Nameethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
PubChem CID144546219
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Nameethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
SMILESCC.CC.CCC.COc1ccc2c(c1)C(c1ccc(O)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C18H16N4O2.C3H8.2C2H6/c1-11-20-21-17-10-19-18(12-3-5-13(23)6-4-12)15-9-14(24-2)7-8-16(15)22(11)17;1-3-2;2*1-2/h3-9,23H,10H2,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyYQGYMYWLASLQHJ-UHFFFAOYSA-N
XLogP6.11
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[(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
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
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
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
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
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
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-[2-[2-[2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethyl]benzamide
CID 144853179
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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane?
The IUPAC name of ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane (CID 144546219) is ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane.
What is the SMILES notation for ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane?
The canonical SMILES for ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane is CC.CC.CCC.COc1ccc2c(c1)C(c1ccc(O)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane?
The InChIKey is YQGYMYWLASLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C3H8.2C2H6/c1-11-20-21-17-10-19-18(12-3-5-13(23)6-4-12)15-9-14(24-2)7-8-16(15)22(11)17;1-3-2;2*1-2/h3-9,23H,10H2,1-2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane?
ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane has a molecular weight of 424.59 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane is sourced from PubChem (CID 144546219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).