2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide

C15H12F3N7OS2 — CID 59946815

IUPAC2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide
SMILESO=C(NNc1ccc(NSc2cccc(-n3[nH]nnc3=S)c2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3N7OS2/c16-15(17,18)13(26)20-19-9-4-6-10(7-5-9)22-28-12-3-1-2-11(8-12)25-14(27)21-23-24-25/h1-8,19,22H,(H,20,26)(H,21,24,27)
InChIKeyPBJBNKNQLLSMAJ-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.45
Rot. Bonds6

About 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide

2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide (PubChem CID 59946815) has the molecular formula C15H12F3N7OS2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide
PubChem CID59946815
Molecular FormulaC15H12F3N7OS2
Molecular Weight427.44 g/mol
Exact Mass427.05
IUPAC Name2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide
SMILESO=C(NNc1ccc(NSc2cccc(-n3[nH]nnc3=S)c2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3N7OS2/c16-15(17,18)13(26)20-19-9-4-6-10(7-5-9)22-28-12-3-1-2-11(8-12)25-14(27)21-23-24-25/h1-8,19,22H,(H,20,26)(H,21,24,27)
InChIKeyPBJBNKNQLLSMAJ-UHFFFAOYSA-N
XLogP3.45
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide?
The IUPAC name of 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide (CID 59946815) is 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide.
What is the SMILES notation for 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide?
The canonical SMILES for 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide is O=C(NNc1ccc(NSc2cccc(-n3[nH]nnc3=S)c2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide?
The InChIKey is PBJBNKNQLLSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N7OS2/c16-15(17,18)13(26)20-19-9-4-6-10(7-5-9)22-28-12-3-1-2-11(8-12)25-14(27)21-23-24-25/h1-8,19,22H,(H,20,26)(H,21,24,27).
What are the key properties of 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide?
2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide has a molecular weight of 427.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide is sourced from PubChem (CID 59946815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).