3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C13H14FN3S2 — CID 918813

IUPAC3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C13H14FN3S2/c1-2-7-17-12(15-16-13(17)18)9-19-8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,16,18)
InChIKeyLZZWKIARADMZHK-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.70
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 918813) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID918813
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC Name3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C13H14FN3S2/c1-2-7-17-12(15-16-13(17)18)9-19-8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,16,18)
InChIKeyLZZWKIARADMZHK-UHFFFAOYSA-N
XLogP3.70
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 918813) is 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LZZWKIARADMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-2-7-17-12(15-16-13(17)18)9-19-8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,16,18).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 918813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).