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

C9H9N3OS — CID 5015978

IUPAC4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C9H9N3OS/c1-13-8-4-2-3-7(5-8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14)
InChIKeyKJCDYSNOKGTAPY-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.94
Rot. Bonds2

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

4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5015978) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5015978
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C9H9N3OS/c1-13-8-4-2-3-7(5-8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14)
InChIKeyKJCDYSNOKGTAPY-UHFFFAOYSA-N
XLogP1.94
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxyphenyl)-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-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 5015978) is 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-n2cn[nH]c2=S)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KJCDYSNOKGTAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-13-8-4-2-3-7(5-8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14).
What are the key properties of 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5015978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).