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

C32H40N4O — CID 166626055

IUPAC3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H40N4O/c1-5-8-10-31-33-32(28-17-21-30(22-18-28)37-24-9-23-35(6-2)7-3)34-36(31)29-19-15-27(16-20-29)26-13-11-25(4)12-14-26/h11-22H,5-10,23-24H2,1-4H3
InChIKeyHCGIKFAWJLNUAZ-UHFFFAOYSA-N
MW496.70 g/mol
LogP7.36
Rot. Bonds13

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

3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166626055) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID166626055
Molecular FormulaC32H40N4O
Molecular Weight496.70 g/mol
Exact Mass496.32
IUPAC Name3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H40N4O/c1-5-8-10-31-33-32(28-17-21-30(22-18-28)37-24-9-23-35(6-2)7-3)34-36(31)29-19-15-27(16-20-29)26-13-11-25(4)12-14-26/h11-22H,5-10,23-24H2,1-4H3
InChIKeyHCGIKFAWJLNUAZ-UHFFFAOYSA-N
XLogP7.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.36
H-Bond Donors ≤ 50
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 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166626055) is 3-[4-[5-butyl-1-[4-(4-methylphenyl)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-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is HCGIKFAWJLNUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O/c1-5-8-10-31-33-32(28-17-21-30(22-18-28)37-24-9-23-35(6-2)7-3)34-36(31)29-19-15-27(16-20-29)26-13-11-25(4)12-14-26/h11-22H,5-10,23-24H2,1-4H3.
What are the key properties of 3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 496.70 g/mol, XLogP of 7.36, 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-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166626055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).