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

C14H11N3OS — CID 704088

IUPAC3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H11N3OS/c18-12-9-5-4-8-11(12)13-15-16-14(19)17(13)10-6-2-1-3-7-10/h1-9,18H,(H,16,19)
InChIKeyOPECQRMMGCXRAG-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.30
Rot. Bonds2

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

3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 704088) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID704088
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H11N3OS/c18-12-9-5-4-8-11(12)13-15-16-14(19)17(13)10-6-2-1-3-7-10/h1-9,18H,(H,16,19)
InChIKeyOPECQRMMGCXRAG-UHFFFAOYSA-N
XLogP3.30
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol
CID 2796666
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
2-{4-[2-(methyloxy)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}phenol
CID 864381
5-(2,4-dihydroxyphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 935776
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
3-(2-Hydroxyphenyl)-4-(4-bromophenyl)-5-mercaptotriazole
CID 2389212
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-hydroxyphenyl)-4-(2-methylphenyl)-
CID 3067430

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 704088) is 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OPECQRMMGCXRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-12-9-5-4-8-11(12)13-15-16-14(19)17(13)10-6-2-1-3-7-10/h1-9,18H,(H,16,19).
What are the key properties of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 704088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).