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

C20H24F3N5O — CID 172516758

IUPAC6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C20H24F3N5O/c1-2-13-29-16-5-3-14(4-6-16)15-9-11-27(12-10-15)18-8-7-17-24-25-19(20(21,22)23)28(17)26-18/h3-6,15H,2,7-13H2,1H3
InChIKeySJFDYJHFYNWRTP-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.07
Rot. Bonds4

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

6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172516758) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172516758
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C20H24F3N5O/c1-2-13-29-16-5-3-14(4-6-16)15-9-11-27(12-10-15)18-8-7-17-24-25-19(20(21,22)23)28(17)26-18/h3-6,15H,2,7-13H2,1H3
InChIKeySJFDYJHFYNWRTP-UHFFFAOYSA-N
XLogP4.07
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 172516758) is 6-[4-(4-propoxyphenyl)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-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SJFDYJHFYNWRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-2-13-29-16-5-3-14(4-6-16)15-9-11-27(12-10-15)18-8-7-17-24-25-19(20(21,22)23)28(17)26-18/h3-6,15H,2,7-13H2,1H3.
What are the key properties of 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172516758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).