N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H13F3N6S — CID 71967901

IUPACN,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(N(C)Cc2nccs2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H13F3N6S/c1-7-8(2)11(21(3)6-9-17-4-5-23-9)20-22-10(7)18-19-12(22)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyYFPDUUMNJUVVSG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.85
Rot. Bonds3

About N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 71967901) has the molecular formula C13H13F3N6S and a molecular weight of 342.35 g/mol. Its IUPAC name is N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID71967901
Molecular FormulaC13H13F3N6S
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC NameN,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(N(C)Cc2nccs2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H13F3N6S/c1-7-8(2)11(21(3)6-9-17-4-5-23-9)20-22-10(7)18-19-12(22)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyYFPDUUMNJUVVSG-UHFFFAOYSA-N
XLogP2.85
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Methyl-5-[[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 53568125
2-[4-(Tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]-1,3-thiazole
CID 24590333
6-[4-(1,3-Thiazol-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341534
3-Ethylsulfanyl-7-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 142739635
2-[4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole
CID 17417553
2-[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
CID 47370961
N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 49432078
N-[3-(1,3-thiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 53592427
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 75424588
3-(difluoromethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 75429810
3-(difluoromethyl)-N-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 97235050
3-(difluoromethyl)-N-[(1R)-1-(5-methyl-1,3-thiazol-2-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 97235051

Frequently Asked Questions

What is the IUPAC name of N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 71967901) is N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1c(N(C)Cc2nccs2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YFPDUUMNJUVVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S/c1-7-8(2)11(21(3)6-9-17-4-5-23-9)20-22-10(7)18-19-12(22)13(14,15)16/h4-5H,6H2,1-3H3.
What are the key properties of N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 342.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,7,8-trimethyl-N-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 71967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).