4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione

C15H11FN4O2S — CID 143627816

IUPAC4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)ccc1-n1c(-c2ccc(N=O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H11FN4O2S/c1-8-6-9(16)2-5-12(8)20-14(17-18-15(20)23)11-4-3-10(19-22)7-13(11)21/h2-7,21H,1H3,(H,18,23)
InChIKeyJDLLXNVSGSUKDB-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.15
Rot. Bonds3

About 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione

4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143627816) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143627816
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)ccc1-n1c(-c2ccc(N=O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H11FN4O2S/c1-8-6-9(16)2-5-12(8)20-14(17-18-15(20)23)11-4-3-10(19-22)7-13(11)21/h2-7,21H,1H3,(H,18,23)
InChIKeyJDLLXNVSGSUKDB-UHFFFAOYSA-N
XLogP4.15
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
CID 136620870
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897291
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
CID 137147853

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione (CID 143627816) is 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(F)ccc1-n1c(-c2ccc(N=O)cc2O)n[nH]c1=S.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JDLLXNVSGSUKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c1-8-6-9(16)2-5-12(8)20-14(17-18-15(20)23)11-4-3-10(19-22)7-13(11)21/h2-7,21H,1H3,(H,18,23).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-3-(2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143627816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).