4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C16H14ClN3OS — CID 2796669

IUPAC4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
InChIKeyIGDSMAJKVWYPLI-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.07
Rot. Bonds4

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

4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2796669) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2796669
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
InChIKeyIGDSMAJKVWYPLI-UHFFFAOYSA-N
XLogP4.07
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-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

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-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162646694
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2797302
4-(4-chlorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-thione
CID 2815827
5-(Hydroxybenzyl)-4-(4-chlorophenyl)-2H-1,2,4-triazole-3-thione (5b)
CID 46933524
1-(4-Chlorophenyl)-3-{[(4-hydroxyphenyl)methylidene]amino}thiourea
CID 135659447
1-(4-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136045852
1-(3-chlorophenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 136045854
3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2796670
4-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135506535
4-(3-Chloro-2-methylphenyl)-2,4-dihydro-5-[2-(4-hydroxyphenyl)ethyl]-3H-1,2,4-triazole-3-thione
CID 2796667

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2796669) is 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(CCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IGDSMAJKVWYPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22).
What are the key properties of 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).