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

C11H8F3N7S2 — CID 24605239

IUPACN-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C11H8F3N7S2/c1-2-5-15-9-18-19-10(23-9)22-7-4-3-6-16-17-8(11(12,13)14)21(6)20-7/h2-4H,1,5H2,(H,15,18)
InChIKeyYNIBXCFDTZRIIH-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.74
Rot. Bonds5

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

N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24605239) has the molecular formula C11H8F3N7S2 and a molecular weight of 359.36 g/mol. Its IUPAC name is N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID24605239
Molecular FormulaC11H8F3N7S2
Molecular Weight359.36 g/mol
Exact Mass359.02
IUPAC NameN-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C11H8F3N7S2/c1-2-5-15-9-18-19-10(23-9)22-7-4-3-6-16-17-8(11(12,13)14)21(6)20-7/h2-4H,1,5H2,(H,15,18)
InChIKeyYNIBXCFDTZRIIH-UHFFFAOYSA-N
XLogP2.74
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-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-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 24605239) is N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YNIBXCFDTZRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N7S2/c1-2-5-15-9-18-19-10(23-9)22-7-4-3-6-16-17-8(11(12,13)14)21(6)20-7/h2-4H,1,5H2,(H,15,18).
What are the key properties of N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-prop-2-enyl-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 359.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-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 24605239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).