5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C11H13N3OS — CID 71147900

IUPAC5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cc(C)c(-c2nc(=S)[nH][nH]2)c(C)c1
InChIInChI=1S/C11H13N3OS/c1-6-4-8(15-3)5-7(2)9(6)10-12-11(16)14-13-10/h4-5H,1-3H3,(H2,12,13,14,16)
InChIKeyQQWRDJQJGKYLLV-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.76
Rot. Bonds2

About 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 71147900) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID71147900
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cc(C)c(-c2nc(=S)[nH][nH]2)c(C)c1
InChIInChI=1S/C11H13N3OS/c1-6-4-8(15-3)5-7(2)9(6)10-12-11(16)14-13-10/h4-5H,1-3H3,(H2,12,13,14,16)
InChIKeyQQWRDJQJGKYLLV-UHFFFAOYSA-N
XLogP2.76
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 71147900) is 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1cc(C)c(-c2nc(=S)[nH][nH]2)c(C)c1.
What is the InChIKey of 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QQWRDJQJGKYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-6-4-8(15-3)5-7(2)9(6)10-12-11(16)14-13-10/h4-5H,1-3H3,(H2,12,13,14,16).
What are the key properties of 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 235.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 71147900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).