(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide

C16H12F7N7OS — CID 169079320

IUPAC(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide
SMILESNN(C(=O)/C=C\n1cnc(-c2cc(C(F)F)cc(S(F)(F)(F)(F)F)c2)n1)c1cnccn1
InChIInChI=1S/C16H12F7N7OS/c17-15(18)10-5-11(7-12(6-10)32(19,20,21,22)23)16-27-9-29(28-16)4-1-14(31)30(24)13-8-25-2-3-26-13/h1-9,15H,24H2/b4-1-
InChIKeyUSYWVBYLUZSVSP-RJRFIUFISA-N
MW483.37 g/mol
LogP4.71
Rot. Bonds6

About (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide

(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide (PubChem CID 169079320) has the molecular formula C16H12F7N7OS and a molecular weight of 483.37 g/mol. Its IUPAC name is (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide
PubChem CID169079320
Molecular FormulaC16H12F7N7OS
Molecular Weight483.37 g/mol
Exact Mass483.07
IUPAC Name(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide
SMILESNN(C(=O)/C=C\n1cnc(-c2cc(C(F)F)cc(S(F)(F)(F)(F)F)c2)n1)c1cnccn1
InChIInChI=1S/C16H12F7N7OS/c17-15(18)10-5-11(7-12(6-10)32(19,20,21,22)23)16-27-9-29(28-16)4-1-14(31)30(24)13-8-25-2-3-26-13/h1-9,15H,24H2/b4-1-
InChIKeyUSYWVBYLUZSVSP-RJRFIUFISA-N
XLogP4.71
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide (CID 169079320) is (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide is NN(C(=O)/C=C\n1cnc(-c2cc(C(F)F)cc(S(F)(F)(F)(F)F)c2)n1)c1cnccn1.
What is the InChIKey of (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide?
The InChIKey is USYWVBYLUZSVSP-RJRFIUFISA-N. The full InChI is InChI=1S/C16H12F7N7OS/c17-15(18)10-5-11(7-12(6-10)32(19,20,21,22)23)16-27-9-29(28-16)4-1-14(31)30(24)13-8-25-2-3-26-13/h1-9,15H,24H2/b4-1-.
What are the key properties of (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide?
(Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide has a molecular weight of 483.37 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-(difluoromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrazin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 169079320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).