4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C17H15F2N3S2 — CID 146572114

IUPAC4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)c(F)c1
InChIInChI=1S/C17H15F2N3S2/c18-14-7-6-13(15(19)10-14)11-24-9-8-22-16(20-21-17(22)23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,23)
InChIKeyMMPWXHQLSYMVBP-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.82
Rot. Bonds6

About 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 146572114) has the molecular formula C17H15F2N3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID146572114
Molecular FormulaC17H15F2N3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)c(F)c1
InChIInChI=1S/C17H15F2N3S2/c18-14-7-6-13(15(19)10-14)11-24-9-8-22-16(20-21-17(22)23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,23)
InChIKeyMMPWXHQLSYMVBP-UHFFFAOYSA-N
XLogP4.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
CID 146572071
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 106034004
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
CID 18524175

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 146572114) is 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Fc1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)c(F)c1.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MMPWXHQLSYMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S2/c18-14-7-6-13(15(19)10-14)11-24-9-8-22-16(20-21-17(22)23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,23).
What are the key properties of 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 363.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146572114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).