4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one

C22H28N4O2 — CID 11625108

IUPAC4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one
SMILESCN(C)CCc1ccc(-n2cnn(CCCCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-24(2)16-14-19-10-12-20(13-11-19)25-18-23-26(22(25)27)15-6-7-17-28-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3
InChIKeyOIAUFJRSHNOEQH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.00
Rot. Bonds10

About 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one

4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one (PubChem CID 11625108) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one
PubChem CID11625108
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one
SMILESCN(C)CCc1ccc(-n2cnn(CCCCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-24(2)16-14-19-10-12-20(13-11-19)25-18-23-26(22(25)27)15-6-7-17-28-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3
InChIKeyOIAUFJRSHNOEQH-UHFFFAOYSA-N
XLogP3.00
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one (CID 11625108) is 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one is CN(C)CCc1ccc(-n2cnn(CCCCOc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one?
The InChIKey is OIAUFJRSHNOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-24(2)16-14-19-10-12-20(13-11-19)25-18-23-26(22(25)27)15-6-7-17-28-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one?
4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]phenyl]-2-(4-phenoxybutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 11625108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).