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

C13H17N3S — CID 702150

IUPAC3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)
InChIKeyWBHKPLKLHZOBRB-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.44
Rot. Bonds1

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

3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 702150) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID702150
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)
InChIKeyWBHKPLKLHZOBRB-UHFFFAOYSA-N
XLogP3.44
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-amino-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2405215
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-benzyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 660524
5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 726838

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 702150) is 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBHKPLKLHZOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17).
What are the key properties of 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.37 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 702150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).