4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C14H9F2N3OS — CID 162671612

IUPAC4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2N3OS/c15-10-6-5-8(7-11(10)16)19-13(17-18-14(19)21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21)
InChIKeyGEARWXOGSJALPQ-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.58
Rot. Bonds2

About 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162671612) has the molecular formula C14H9F2N3OS and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162671612
Molecular FormulaC14H9F2N3OS
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2N3OS/c15-10-6-5-8(7-11(10)16)19-13(17-18-14(19)21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21)
InChIKeyGEARWXOGSJALPQ-UHFFFAOYSA-N
XLogP3.58
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 162671612) is 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccccc1-c1n[nH]c(=S)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GEARWXOGSJALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3OS/c15-10-6-5-8(7-11(10)16)19-13(17-18-14(19)21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21).
What are the key properties of 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 305.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162671612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).