3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3OS — CID 46933523

IUPAC3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-11-7-9-13(10-8-11)19-15(17-18-16(19)21)14(20)12-5-3-2-4-6-12/h2-10,14,20H,1H3,(H,18,21)
InChIKeyUXXKDUALNPPFSP-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.32
Rot. Bonds3

About 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 46933523) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID46933523
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-11-7-9-13(10-8-11)19-15(17-18-16(19)21)14(20)12-5-3-2-4-6-12/h2-10,14,20H,1H3,(H,18,21)
InChIKeyUXXKDUALNPPFSP-UHFFFAOYSA-N
XLogP3.32
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 46933523) is 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UXXKDUALNPPFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-7-9-13(10-8-11)19-15(17-18-16(19)21)14(20)12-5-3-2-4-6-12/h2-10,14,20H,1H3,(H,18,21).
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46933523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).