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

C10H11N3OS — CID 2920965

IUPAC3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)8(14)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,12,15)
InChIKeyPUHARJNOBAHWFF-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.56
Rot. Bonds2

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

3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2920965) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2920965
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)8(14)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,12,15)
InChIKeyPUHARJNOBAHWFF-UHFFFAOYSA-N
XLogP1.56
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.56
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-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 2920965) is 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C(O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PUHARJNOBAHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)8(14)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,12,15).
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[hydroxy(phenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.29 g/mol, XLogP of 1.56, 2 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-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2920965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).