3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H13N5OS — CID 135544586

IUPAC3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1cc(-c2n[nH]c(=S)n2-c2ccccc2)[nH]n1
InChIInChI=1S/C17H13N5OS/c23-15-9-5-4-8-12(15)13-10-14(19-18-13)16-20-21-17(24)22(16)11-6-2-1-3-7-11/h1-10,23H,(H,18,19)(H,21,24)
InChIKeyFENMQELOPGDGCE-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.69
Rot. Bonds3

About 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135544586) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135544586
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1cc(-c2n[nH]c(=S)n2-c2ccccc2)[nH]n1
InChIInChI=1S/C17H13N5OS/c23-15-9-5-4-8-12(15)13-10-14(19-18-13)16-20-21-17(24)22(16)11-6-2-1-3-7-11/h1-10,23H,(H,18,19)(H,21,24)
InChIKeyFENMQELOPGDGCE-UHFFFAOYSA-N
XLogP3.69
TPSA82.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
2-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]phenol
CID 136647220
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 6419261
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391393

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 135544586) is 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccccc1-c1cc(-c2n[nH]c(=S)n2-c2ccccc2)[nH]n1.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FENMQELOPGDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c23-15-9-5-4-8-12(15)13-10-14(19-18-13)16-20-21-17(24)22(16)11-6-2-1-3-7-11/h1-10,23H,(H,18,19)(H,21,24).
What are the key properties of 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 335.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135544586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).