6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C22H28F3N5O — CID 172516751

IUPAC6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C22H28F3N5O/c1-2-3-4-15-31-18-7-5-16(6-8-18)17-11-13-29(14-12-17)20-10-9-19-26-27-21(22(23,24)25)30(19)28-20/h5-8,17H,2-4,9-15H2,1H3
InChIKeyPMOWUNSMCKIRCB-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.85
Rot. Bonds6

About 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172516751) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172516751
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C22H28F3N5O/c1-2-3-4-15-31-18-7-5-16(6-8-18)17-11-13-29(14-12-17)20-10-9-19-26-27-21(22(23,24)25)30(19)28-20/h5-8,17H,2-4,9-15H2,1H3
InChIKeyPMOWUNSMCKIRCB-UHFFFAOYSA-N
XLogP4.85
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.85
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

Azd 3514
CID 46893585
7-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53579712
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine
CID 53608720
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-phenoxypropyl)piperidine
CID 53609700
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-fluorophenoxy)ethyl]piperidine
CID 53612987
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 53620335
4-[2-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 53620666
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine
CID 53620670
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[3-(4-fluorophenoxy)propyl]piperidine
CID 53625709
3-cyclopropyl-7-(3-naphthalen-2-yloxypropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 72140318
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(4-methoxyphenyl)ethyl]morpholine
CID 72141718
3-(4-Methoxyphenethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 91889160

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 172516751) is 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PMOWUNSMCKIRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-2-3-4-15-31-18-7-5-16(6-8-18)17-11-13-29(14-12-17)20-10-9-19-26-27-21(22(23,24)25)30(19)28-20/h5-8,17H,2-4,9-15H2,1H3.
What are the key properties of 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 435.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172516751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).