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

C10H8F3N7S — CID 18155768

IUPAC6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1
InChIInChI=1S/C10H8F3N7S/c1-2-5-14-9(18-15-5)21-7-4-3-6-16-17-8(10(11,12)13)20(6)19-7/h3-4H,2H2,1H3,(H,14,15,18)
InChIKeySBSVLJCXLCSPIQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.97
Rot. Bonds3

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

6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 18155768) has the molecular formula C10H8F3N7S and a molecular weight of 315.28 g/mol. Its IUPAC name is 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID18155768
Molecular FormulaC10H8F3N7S
Molecular Weight315.28 g/mol
Exact Mass315.05
IUPAC Name6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1
InChIInChI=1S/C10H8F3N7S/c1-2-5-14-9(18-15-5)21-7-4-3-6-16-17-8(10(11,12)13)20(6)19-7/h3-4H,2H2,1H3,(H,14,15,18)
InChIKeySBSVLJCXLCSPIQ-UHFFFAOYSA-N
XLogP1.97
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 18155768) is 6-[(5-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1.
What is the InChIKey of 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SBSVLJCXLCSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N7S/c1-2-5-14-9(18-15-5)21-7-4-3-6-16-17-8(10(11,12)13)20(6)19-7/h3-4H,2H2,1H3,(H,14,15,18).
What are the key properties of 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 315.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 18155768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).