4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione

C13H17N3S — CID 2215824

IUPAC4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H17N3S/c1-2-3-9-12-14-15-13(17)16(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyPPWUMFUHHNNGPZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.33
Rot. Bonds5

About 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione

4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 2215824) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione
PubChem CID2215824
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H17N3S/c1-2-3-9-12-14-15-13(17)16(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyPPWUMFUHHNNGPZ-UHFFFAOYSA-N
XLogP3.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.33
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-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
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
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
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-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 697679
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione (CID 2215824) is 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PPWUMFUHHNNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-9-12-14-15-13(17)16(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17).
What are the key properties of 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).