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

C16H15N3O2S — CID 146562935

IUPAC4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H15N3O2S/c20-13-7-6-11(14(21)10-13)8-9-19-15(17-18-16(19)22)12-4-2-1-3-5-12/h1-7,10,20-21H,8-9H2,(H,18,22)
InChIKeyPSIKSHICRSARNJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.26
Rot. Bonds4

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

4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 146562935) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID146562935
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H15N3O2S/c20-13-7-6-11(14(21)10-13)8-9-19-15(17-18-16(19)22)12-4-2-1-3-5-12/h1-7,10,20-21H,8-9H2,(H,18,22)
InChIKeyPSIKSHICRSARNJ-UHFFFAOYSA-N
XLogP3.26
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135630284
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
4-(((3-(3-CL-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135704706
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-(4-Benzyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,5-dien-1-one
CID 801877
4-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-1,3-benzenediol
CID 135470797

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 146562935) is 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PSIKSHICRSARNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-13-7-6-11(14(21)10-13)8-9-19-15(17-18-16(19)22)12-4-2-1-3-5-12/h1-7,10,20-21H,8-9H2,(H,18,22).
What are the key properties of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).