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

C17H16ClN3OS — CID 2796667

IUPAC4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1-n1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C17H16ClN3OS/c1-11-14(18)3-2-4-15(11)21-16(19-20-17(21)23)10-7-12-5-8-13(22)9-6-12/h2-6,8-9,22H,7,10H2,1H3,(H,20,23)
InChIKeySXGCNBXISLXYKJ-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.38
Rot. Bonds4

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

4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2796667) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2796667
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1-n1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C17H16ClN3OS/c1-11-14(18)3-2-4-15(11)21-16(19-20-17(21)23)10-7-12-5-8-13(22)9-6-12/h2-6,8-9,22H,7,10H2,1H3,(H,20,23)
InChIKeySXGCNBXISLXYKJ-UHFFFAOYSA-N
XLogP4.38
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2796667) is 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1c(Cl)cccc1-n1c(CCc2ccc(O)cc2)n[nH]c1=S.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SXGCNBXISLXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-14(18)3-2-4-15(11)21-16(19-20-17(21)23)10-7-12-5-8-13(22)9-6-12/h2-6,8-9,22H,7,10H2,1H3,(H,20,23).
What are the key properties of 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 345.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).