N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C11H10F3N7OS2 — CID 18142187

IUPACN-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C11H10F3N7OS2/c1-22-5-4-15-9-18-19-10(24-9)23-7-3-2-6-16-17-8(11(12,13)14)21(6)20-7/h2-3H,4-5H2,1H3,(H,15,18)
InChIKeyPPOLRWCJEYXNTO-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.20
Rot. Bonds6

About N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18142187) has the molecular formula C11H10F3N7OS2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18142187
Molecular FormulaC11H10F3N7OS2
Molecular Weight377.38 g/mol
Exact Mass377.03
IUPAC NameN-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C11H10F3N7OS2/c1-22-5-4-15-9-18-19-10(24-9)23-7-3-2-6-16-17-8(11(12,13)14)21(6)20-7/h2-3H,4-5H2,1H3,(H,15,18)
InChIKeyPPOLRWCJEYXNTO-UHFFFAOYSA-N
XLogP2.20
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18142187) is N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PPOLRWCJEYXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N7OS2/c1-22-5-4-15-9-18-19-10(24-9)23-7-3-2-6-16-17-8(11(12,13)14)21(6)20-7/h2-3H,4-5H2,1H3,(H,15,18).
What are the key properties of N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 377.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18142187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).