4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine

C15H12F7N7OS — CID 156732767

IUPAC4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
SMILESCCSc1cc(-n2cncn2)nnc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H12F7N7OS/c1-2-31-10-3-11(29-8-23-7-25-29)26-27-12(10)28-5-9(4-24-28)30-6-13(16,17)14(18,19)15(20,21)22/h3-5,7-8H,2,6H2,1H3
InChIKeyMZPNTVZBLBJMFA-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.57
Rot. Bonds8

About 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine

4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine (PubChem CID 156732767) has the molecular formula C15H12F7N7OS and a molecular weight of 471.36 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine.

Molecular Properties

Compound Name4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
PubChem CID156732767
Molecular FormulaC15H12F7N7OS
Molecular Weight471.36 g/mol
Exact Mass471.07
IUPAC Name4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
SMILESCCSc1cc(-n2cncn2)nnc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H12F7N7OS/c1-2-31-10-3-11(29-8-23-7-25-29)26-27-12(10)28-5-9(4-24-28)30-6-13(16,17)14(18,19)15(20,21)22/h3-5,7-8H,2,6H2,1H3
InChIKeyMZPNTVZBLBJMFA-UHFFFAOYSA-N
XLogP3.57
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylsulfonylphenyl)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
CID 156732749
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazole
CID 156732747
N-[(4-ethoxyphenyl)-phenylmethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 60526029
4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80871032
N-(3,3-dimethylbutyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62951127
3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine
CID 175205999
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
CID 173038498
2-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-1-phenylpropyl)pyridine-4-carboxamide
CID 47070462
1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
5-bromo-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 166174831
2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine
CID 87548021
(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 94026273

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The IUPAC name of 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine (CID 156732767) is 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine.
What is the SMILES notation for 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The canonical SMILES for 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine is CCSc1cc(-n2cncn2)nnc1-n1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The InChIKey is MZPNTVZBLBJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F7N7OS/c1-2-31-10-3-11(29-8-23-7-25-29)26-27-12(10)28-5-9(4-24-28)30-6-13(16,17)14(18,19)15(20,21)22/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine has a molecular weight of 471.36 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazol-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine is sourced from PubChem (CID 156732767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).