4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione

C17H14FN3OS — CID 164994602

IUPAC4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=C/c2ccc(-n3cn[nH]c3=S)cc2)cc(F)c1O
InChIInChI=1S/C17H14FN3OS/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+
InChIKeyKHDAYJNRJBRPAB-NSCUHMNNSA-N
MW327.38 g/mol
LogP4.25
Rot. Bonds3

About 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione

4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 164994602) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID164994602
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=C/c2ccc(-n3cn[nH]c3=S)cc2)cc(F)c1O
InChIInChI=1S/C17H14FN3OS/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+
InChIKeyKHDAYJNRJBRPAB-NSCUHMNNSA-N
XLogP4.25
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 164994602) is 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=C/c2ccc(-n3cn[nH]c3=S)cc2)cc(F)c1O.
What is the InChIKey of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KHDAYJNRJBRPAB-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+.
What are the key properties of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 327.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 164994602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).