6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C11H8F3N7S — CID 18150239

IUPAC6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3n[nH]c(C4CC4)n3)nn12
InChIInChI=1S/C11H8F3N7S/c12-11(13,14)9-18-16-6-3-4-7(20-21(6)9)22-10-15-8(17-19-10)5-1-2-5/h3-5H,1-2H2,(H,15,17,19)
InChIKeyGYHLWIVUVAZRBN-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.29
Rot. Bonds3

About 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 18150239) has the molecular formula C11H8F3N7S and a molecular weight of 327.30 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID18150239
Molecular FormulaC11H8F3N7S
Molecular Weight327.30 g/mol
Exact Mass327.05
IUPAC Name6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3n[nH]c(C4CC4)n3)nn12
InChIInChI=1S/C11H8F3N7S/c12-11(13,14)9-18-16-6-3-4-7(20-21(6)9)22-10-15-8(17-19-10)5-1-2-5/h3-5H,1-2H2,(H,15,17,19)
InChIKeyGYHLWIVUVAZRBN-UHFFFAOYSA-N
XLogP2.29
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 18150239) is 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(Sc3n[nH]c(C4CC4)n3)nn12.
What is the InChIKey of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GYHLWIVUVAZRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N7S/c12-11(13,14)9-18-16-6-3-4-7(20-21(6)9)22-10-15-8(17-19-10)5-1-2-5/h3-5H,1-2H2,(H,15,17,19).
What are the key properties of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 327.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 18150239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).