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

C19H21N3S — CID 3730040

IUPAC3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)22-17(20-21-18(22)23)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,21,23)
InChIKeyWDNKWEOWOOXJIU-UHFFFAOYSA-N
MW323.47 g/mol
LogP5.20
Rot. Bonds2

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

3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3730040) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3730040
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)22-17(20-21-18(22)23)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,21,23)
InChIKeyWDNKWEOWOOXJIU-UHFFFAOYSA-N
XLogP5.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.47
LogP ≤ 55.20
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-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 3730040) is 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WDNKWEOWOOXJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)22-17(20-21-18(22)23)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,21,23).
What are the key properties of 3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.47 g/mol, XLogP of 5.20, 2 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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3730040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).