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

C11H13N3OS — CID 3066612

IUPAC5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C)c(=S)n2C)cc1
InChIInChI=1S/C11H13N3OS/c1-13-10(12-14(2)11(13)16)8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
InChIKeyLXDZLMUSBZHNHI-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.16
Rot. Bonds2

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

5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (PubChem CID 3066612) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
PubChem CID3066612
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(C)c(=S)n2C)cc1
InChIInChI=1S/C11H13N3OS/c1-13-10(12-14(2)11(13)16)8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
InChIKeyLXDZLMUSBZHNHI-UHFFFAOYSA-N
XLogP2.16
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (CID 3066612) is 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(C)c(=S)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is LXDZLMUSBZHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-13-10(12-14(2)11(13)16)8-4-6-9(15-3)7-5-8/h4-7H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 235.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).