3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H22F3N5 — CID 72703397

IUPAC3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1c(N2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12
InChIInChI=1S/C21H22F3N5/c22-21(23,24)19-17(13-25-29-18(12-14-6-7-14)26-27-20(19)29)28-10-8-16(9-11-28)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2
InChIKeyWLJJIQZGOMUFEA-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.48
Rot. Bonds4

About 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 72703397) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID72703397
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1c(N2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12
InChIInChI=1S/C21H22F3N5/c22-21(23,24)19-17(13-25-29-18(12-14-6-7-14)26-27-20(19)29)28-10-8-16(9-11-28)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2
InChIKeyWLJJIQZGOMUFEA-UHFFFAOYSA-N
XLogP4.48
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-7-(4-pyridin-3-ylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459542
8-chloro-3-(cyclopropylmethyl)-N-(4-phenylcyclohexyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
CID 118108277
7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 72703394
8-chloro-3-(cyclopropylmethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459641
7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 139305612
8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 118108106
1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
CID 66788112
8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459504
3-(cyclopropylmethyl)-8-methyl-7-[1-(4-phenylpiperidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 70451134
8-chloro-3-(ethoxymethyl)-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459491
8-chloro-3-(cyclopropylmethyl)-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459512
3-(cyclopropylmethyl)-7-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 157358063

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 72703397) is 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)cnn2c(CC3CC3)nnc12.
What is the InChIKey of 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WLJJIQZGOMUFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c22-21(23,24)19-17(13-25-29-18(12-14-6-7-14)26-27-20(19)29)28-10-8-16(9-11-28)15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2.
What are the key properties of 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 401.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 72703397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).