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

C17H17N3OS — CID 779369

IUPAC4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C17H17N3OS/c1-11-4-9-15(12(2)10-11)20-16(18-19-17(20)22)13-5-7-14(21-3)8-6-13/h4-10H,1-3H3,(H,19,22)
InChIKeyDCLOBMQVYYOWJX-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.22
Rot. Bonds3

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

4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 779369) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID779369
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C17H17N3OS/c1-11-4-9-15(12(2)10-11)20-16(18-19-17(20)22)13-5-7-14(21-3)8-6-13/h4-10H,1-3H3,(H,19,22)
InChIKeyDCLOBMQVYYOWJX-UHFFFAOYSA-N
XLogP4.22
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.22
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-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 779369) is 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DCLOBMQVYYOWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-11-4-9-15(12(2)10-11)20-16(18-19-17(20)22)13-5-7-14(21-3)8-6-13/h4-10H,1-3H3,(H,19,22).
What are the key properties of 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).