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

C32H37F3N4O2 — CID 166626201

IUPAC3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H37F3N4O2/c1-4-7-9-30-36-31(26-14-18-28(19-15-26)40-23-8-22-38(5-2)6-3)37-39(30)27-16-10-24(11-17-27)25-12-20-29(21-13-25)41-32(33,34)35/h10-21H,4-9,22-23H2,1-3H3
InChIKeyBHBMCKDOPQBPHM-UHFFFAOYSA-N
MW566.67 g/mol
LogP7.95
Rot. Bonds14

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

3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166626201) has the molecular formula C32H37F3N4O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID166626201
Molecular FormulaC32H37F3N4O2
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H37F3N4O2/c1-4-7-9-30-36-31(26-14-18-28(19-15-26)40-23-8-22-38(5-2)6-3)37-39(30)27-16-10-24(11-17-27)25-12-20-29(21-13-25)41-32(33,34)35/h10-21H,4-9,22-23H2,1-3H3
InChIKeyBHBMCKDOPQBPHM-UHFFFAOYSA-N
XLogP7.95
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 57.95
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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Related Compounds

PS-13 C-11
CID 138320044
Ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
CID 166625795
3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166626055
3-[4-[5-butyl-1-[4-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166630596
3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166631239
3-[4-[5-butyl-1-[4-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166632549
3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166633836
3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166633987
3-(4-Ethoxy-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
CID 798145
1-{7-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-heptyl}-4-methyl-piperazine
CID 10142915
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-4-methyl-piperazine
CID 10164478
1-{8-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-octyl}-4-methyl-piperazine
CID 10165683

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166626201) is 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is BHBMCKDOPQBPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O2/c1-4-7-9-30-36-31(26-14-18-28(19-15-26)40-23-8-22-38(5-2)6-3)37-39(30)27-16-10-24(11-17-27)25-12-20-29(21-13-25)41-32(33,34)35/h10-21H,4-9,22-23H2,1-3H3.
What are the key properties of 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 566.67 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166626201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).