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

C32H37F3N4O — CID 175841865

IUPAC3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H37F3N4O/c1-4-7-9-30-36-31(26-14-20-29(21-15-26)40-23-8-22-38(5-2)6-3)37-39(30)28-18-12-25(13-19-28)24-10-16-27(17-11-24)32(33,34)35/h10-21H,4-9,22-23H2,1-3H3
InChIKeyUWGIWHFUJANQEG-UHFFFAOYSA-N
MW550.67 g/mol
LogP8.07
Rot. Bonds13

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

3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 175841865) has the molecular formula C32H37F3N4O and a molecular weight of 550.67 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID175841865
Molecular FormulaC32H37F3N4O
Molecular Weight550.67 g/mol
Exact Mass550.29
IUPAC Name3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H37F3N4O/c1-4-7-9-30-36-31(26-14-20-29(21-15-26)40-23-8-22-38(5-2)6-3)37-39(30)28-18-12-25(13-19-28)24-10-16-27(17-11-24)32(33,34)35/h10-21H,4-9,22-23H2,1-3H3
InChIKeyUWGIWHFUJANQEG-UHFFFAOYSA-N
XLogP8.07
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 58.07
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-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 175841865) is 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is UWGIWHFUJANQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O/c1-4-7-9-30-36-31(26-14-20-29(21-15-26)40-23-8-22-38(5-2)6-3)37-39(30)28-18-12-25(13-19-28)24-10-16-27(17-11-24)32(33,34)35/h10-21H,4-9,22-23H2,1-3H3.
What are the key properties of 3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 550.67 g/mol, XLogP of 8.07, 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-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 175841865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).