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

C13H14F3N7OS2 — CID 24623865

IUPACN-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C13H14F3N7OS2/c1-2-24-7-3-6-17-11-20-21-12(26-11)25-9-5-4-8-18-19-10(13(14,15)16)23(8)22-9/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyTXNPTMHGLNVQLW-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.98
Rot. Bonds8

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

N-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24623865) has the molecular formula C13H14F3N7OS2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID24623865
Molecular FormulaC13H14F3N7OS2
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC NameN-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C13H14F3N7OS2/c1-2-24-7-3-6-17-11-20-21-12(26-11)25-9-5-4-8-18-19-10(13(14,15)16)23(8)22-9/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyTXNPTMHGLNVQLW-UHFFFAOYSA-N
XLogP2.98
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.98
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-(3-ethoxypropyl)-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-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 24623865) is N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is CCOCCCNc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of N-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TXNPTMHGLNVQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N7OS2/c1-2-24-7-3-6-17-11-20-21-12(26-11)25-9-5-4-8-18-19-10(13(14,15)16)23(8)22-9/h4-5H,2-3,6-7H2,1H3,(H,17,20).
What are the key properties of N-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3-ethoxypropyl)-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 405.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-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 24623865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).