N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine

C14H7F6N5OS2 — CID 133416476

IUPACN-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(Sc3ccc(C(F)(F)F)nn3)s2)cc1
InChIInChI=1S/C14H7F6N5OS2/c15-13(16,17)9-5-6-10(23-22-9)27-12-25-24-11(28-12)21-7-1-3-8(4-2-7)26-14(18,19)20/h1-6H,(H,21,24)
InChIKeySOERYKQAJWMDTH-UHFFFAOYSA-N
MW439.37 g/mol
LogP5.14
Rot. Bonds5

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

N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 133416476) has the molecular formula C14H7F6N5OS2 and a molecular weight of 439.37 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID133416476
Molecular FormulaC14H7F6N5OS2
Molecular Weight439.37 g/mol
Exact Mass439.00
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(Sc3ccc(C(F)(F)F)nn3)s2)cc1
InChIInChI=1S/C14H7F6N5OS2/c15-13(16,17)9-5-6-10(23-22-9)27-12-25-24-11(28-12)21-7-1-3-8(4-2-7)26-14(18,19)20/h1-6H,(H,21,24)
InChIKeySOERYKQAJWMDTH-UHFFFAOYSA-N
XLogP5.14
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 133416476) is N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine is FC(F)(F)Oc1ccc(Nc2nnc(Sc3ccc(C(F)(F)F)nn3)s2)cc1.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SOERYKQAJWMDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N5OS2/c15-13(16,17)9-5-6-10(23-22-9)27-12-25-24-11(28-12)21-7-1-3-8(4-2-7)26-14(18,19)20/h1-6H,(H,21,24).
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 439.37 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133416476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).