3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

C31H37ClN4O — CID 166630596

IUPAC3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H37ClN4O/c1-4-7-9-30-33-31(26-14-20-29(21-15-26)37-23-8-22-35(5-2)6-3)34-36(30)28-18-12-25(13-19-28)24-10-16-27(32)17-11-24/h10-21H,4-9,22-23H2,1-3H3
InChIKeySAKYBYBRQRMOBV-UHFFFAOYSA-N
MW517.12 g/mol
LogP7.71
Rot. Bonds13

About 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166630596) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID166630596
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H37ClN4O/c1-4-7-9-30-33-31(26-14-20-29(21-15-26)37-23-8-22-35(5-2)6-3)34-36(30)28-18-12-25(13-19-28)24-10-16-27(32)17-11-24/h10-21H,4-9,22-23H2,1-3H3
InChIKeySAKYBYBRQRMOBV-UHFFFAOYSA-N
XLogP7.71
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166630596) is 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is SAKYBYBRQRMOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O/c1-4-7-9-30-33-31(26-14-20-29(21-15-26)37-23-8-22-35(5-2)6-3)34-36(30)28-18-12-25(13-19-28)24-10-16-27(32)17-11-24/h10-21H,4-9,22-23H2,1-3H3.
What are the key properties of 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 517.12 g/mol, XLogP of 7.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166630596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).