4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

C22H27N3O2 — CID 59016039

IUPAC4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CCCCc2ccc(O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C22H27N3O2/c1-3-24-21(7-5-4-6-18-12-14-20(26)15-13-18)23-25(22(24)27)16-19-10-8-17(2)9-11-19/h8-15,26H,3-7,16H2,1-2H3
InChIKeyGPFPWZMGGNVLRQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.69
Rot. Bonds8

About 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 59016039) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID59016039
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CCCCc2ccc(O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C22H27N3O2/c1-3-24-21(7-5-4-6-18-12-14-20(26)15-13-18)23-25(22(24)27)16-19-10-8-17(2)9-11-19/h8-15,26H,3-7,16H2,1-2H3
InChIKeyGPFPWZMGGNVLRQ-UHFFFAOYSA-N
XLogP3.69
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 59016039) is 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is CCn1c(CCCCc2ccc(O)cc2)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is GPFPWZMGGNVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-24-21(7-5-4-6-18-12-14-20(26)15-13-18)23-25(22(24)27)16-19-10-8-17(2)9-11-19/h8-15,26H,3-7,16H2,1-2H3.
What are the key properties of 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 365.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59016039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).