3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H9N3OS — CID 802040

IUPAC3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccccc2O)n[nH]c1=S
InChIInChI=1S/C9H9N3OS/c1-12-8(10-11-9(12)14)6-4-2-3-5-7(6)13/h2-5,13H,1H3,(H,11,14)
InChIKeyKHBFENUKVIPGPG-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.85
Rot. Bonds1

About 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 802040) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID802040
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccccc2O)n[nH]c1=S
InChIInChI=1S/C9H9N3OS/c1-12-8(10-11-9(12)14)6-4-2-3-5-7(6)13/h2-5,13H,1H3,(H,11,14)
InChIKeyKHBFENUKVIPGPG-UHFFFAOYSA-N
XLogP1.85
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.85
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-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 802040) is 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccccc2O)n[nH]c1=S.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KHBFENUKVIPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-12-8(10-11-9(12)14)6-4-2-3-5-7(6)13/h2-5,13H,1H3,(H,11,14).
What are the key properties of 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 802040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).