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

C13H17N3S — CID 115389889

IUPAC3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C13H17N3S/c1-4-7-16-12(14-15-13(16)17)11-6-5-9(2)8-10(11)3/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyVIOBMFNJABDAPZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.63
Rot. Bonds3

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

3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389889) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389889
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C13H17N3S/c1-4-7-16-12(14-15-13(16)17)11-6-5-9(2)8-10(11)3/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyVIOBMFNJABDAPZ-UHFFFAOYSA-N
XLogP3.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
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 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389889) is 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc(C)cc2C)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VIOBMFNJABDAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-7-16-12(14-15-13(16)17)11-6-5-9(2)8-10(11)3/h5-6,8H,4,7H2,1-3H3,(H,15,17).
What are the key properties of 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).