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

C10H11N3OS — CID 865211

IUPAC4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C10H11N3OS/c1-7-11-12-10(15)13(7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H,12,15)
InChIKeyKLPXNKOOEUJDAN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.25
Rot. Bonds2

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

4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 865211) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID865211
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C10H11N3OS/c1-7-11-12-10(15)13(7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H,12,15)
InChIKeyKLPXNKOOEUJDAN-UHFFFAOYSA-N
XLogP2.25
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 865211) is 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(C)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KLPXNKOOEUJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-7-11-12-10(15)13(7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H,12,15).
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).