2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole

C23H19N5OS — CID 21187497

IUPAC2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole
SMILESCCc1cnc(COc2nn3c(-c4ccccc4)nnc3cc2-c2ccccc2)s1
InChIInChI=1S/C23H19N5OS/c1-2-18-14-24-21(30-18)15-29-23-19(16-9-5-3-6-10-16)13-20-25-26-22(28(20)27-23)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3
InChIKeyISMSFINVZVTPFE-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.06
Rot. Bonds6

About 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole

2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole (PubChem CID 21187497) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole
PubChem CID21187497
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole
SMILESCCc1cnc(COc2nn3c(-c4ccccc4)nnc3cc2-c2ccccc2)s1
InChIInChI=1S/C23H19N5OS/c1-2-18-14-24-21(30-18)15-29-23-19(16-9-5-3-6-10-16)13-20-25-26-22(28(20)27-23)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3
InChIKeyISMSFINVZVTPFE-UHFFFAOYSA-N
XLogP5.06
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
CID 22457786
6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-phenyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 21187502
3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 22457767
1-[5-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 139931624
3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 54421662
6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 54235080
6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 66659658
7-tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 11631938
7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 66659801
6-[(3-methyl-2-pyridinyl)methoxy]-3-phenyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 22457799
4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine
CID 70214486
3-(4-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 54008973

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole?
The IUPAC name of 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole (CID 21187497) is 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole.
What is the SMILES notation for 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole?
The canonical SMILES for 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole is CCc1cnc(COc2nn3c(-c4ccccc4)nnc3cc2-c2ccccc2)s1.
What is the InChIKey of 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole?
The InChIKey is ISMSFINVZVTPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-2-18-14-24-21(30-18)15-29-23-19(16-9-5-3-6-10-16)13-20-25-26-22(28(20)27-23)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3.
What are the key properties of 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole?
2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole has a molecular weight of 413.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole is sourced from PubChem (CID 21187497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).