5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one

C22H27N3O3 — CID 11372453

IUPAC5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CCCc2ccc(O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H27N3O3/c1-3-14-24-21(9-5-6-17-10-12-19(26)13-11-17)23-25(22(24)27)16-18-7-4-8-20(15-18)28-2/h4,7-8,10-13,15,26H,3,5-6,9,14,16H2,1-2H3
InChIKeySSCBTYKLZLZOOY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.39
Rot. Bonds9

About 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one

5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one (PubChem CID 11372453) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
PubChem CID11372453
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CCCc2ccc(O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H27N3O3/c1-3-14-24-21(9-5-6-17-10-12-19(26)13-11-17)23-25(22(24)27)16-18-7-4-8-20(15-18)28-2/h4,7-8,10-13,15,26H,3,5-6,9,14,16H2,1-2H3
InChIKeySSCBTYKLZLZOOY-UHFFFAOYSA-N
XLogP3.39
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
CID 59015947
4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 59016039
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
1-[(3-chlorophenyl)methyl]-5-hydroxy-4-[3-(4-methoxyphenyl)propyl]-3-propylimidazol-2-one
CID 90815050
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 59016044
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690
3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid
CID 71736708
4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one
CID 160615186
ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate
CID 59016040
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one (CID 11372453) is 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one is CCCn1c(CCCc2ccc(O)cc2)nn(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
The InChIKey is SSCBTYKLZLZOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-14-24-21(9-5-6-17-10-12-19(26)13-11-17)23-25(22(24)27)16-18-7-4-8-20(15-18)28-2/h4,7-8,10-13,15,26H,3,5-6,9,14,16H2,1-2H3.
What are the key properties of 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one?
5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one has a molecular weight of 381.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 11372453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).