6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C16H15F3N4S2 — CID 134411008

IUPAC6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCSc1cc(C2CC2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H15F3N4S2/c1-3-24-11-7-10(8-4-5-8)25-13(11)15-20-9-6-12(16(17,18)19)21-22-14(9)23(15)2/h6-8H,3-5H2,1-2H3
InChIKeyKGMCBHBCMAORHG-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.10
Rot. Bonds4

About 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 134411008) has the molecular formula C16H15F3N4S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID134411008
Molecular FormulaC16H15F3N4S2
Molecular Weight384.45 g/mol
Exact Mass384.07
IUPAC Name6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCSc1cc(C2CC2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H15F3N4S2/c1-3-24-11-7-10(8-4-5-8)25-13(11)15-20-9-6-12(16(17,18)19)21-22-14(9)23(15)2/h6-8H,3-5H2,1-2H3
InChIKeyKGMCBHBCMAORHG-UHFFFAOYSA-N
XLogP5.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 134411008) is 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCSc1cc(C2CC2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is KGMCBHBCMAORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4S2/c1-3-24-11-7-10(8-4-5-8)25-13(11)15-20-9-6-12(16(17,18)19)21-22-14(9)23(15)2/h6-8H,3-5H2,1-2H3.
What are the key properties of 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 384.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 134411008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).