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

C9H8ClN3OS — CID 106502413

IUPAC5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(O)ccc2Cl)nc1=S
InChIInChI=1S/C9H8ClN3OS/c1-13-9(15)11-8(12-13)6-4-5(14)2-3-7(6)10/h2-4,14H,1H3,(H,11,12,15)
InChIKeyUENOWSDUJQNKLH-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.50
Rot. Bonds1

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

5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 106502413) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID106502413
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(O)ccc2Cl)nc1=S
InChIInChI=1S/C9H8ClN3OS/c1-13-9(15)11-8(12-13)6-4-5(14)2-3-7(6)10/h2-4,14H,1H3,(H,11,12,15)
InChIKeyUENOWSDUJQNKLH-UHFFFAOYSA-N
XLogP2.50
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.50
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 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 106502413) is 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2cc(O)ccc2Cl)nc1=S.
What is the InChIKey of 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is UENOWSDUJQNKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-13-9(15)11-8(12-13)6-4-5(14)2-3-7(6)10/h2-4,14H,1H3,(H,11,12,15).
What are the key properties of 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 241.70 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 106502413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).