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

C19H21N3S — CID 667599

IUPAC4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H21N3S/c1-19(2,3)16-11-9-15(10-12-16)17-20-21-18(23)22(17)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)
InChIKeyCTFMUFVCYIHERI-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.95
Rot. Bonds3

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

4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 667599) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID667599
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H21N3S/c1-19(2,3)16-11-9-15(10-12-16)17-20-21-18(23)22(17)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)
InChIKeyCTFMUFVCYIHERI-UHFFFAOYSA-N
XLogP4.95
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.95
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
5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702150
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
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
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
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione (CID 667599) is 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CTFMUFVCYIHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-19(2,3)16-11-9-15(10-12-16)17-20-21-18(23)22(17)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23).
What are the key properties of 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.46 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).