3,4-dibenzyl-1H-1,2,4-triazole-5-thione

C16H15N3S — CID 736570

IUPAC3,4-dibenzyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3S/c20-16-18-17-15(11-13-7-3-1-4-8-13)19(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
InChIKeyZHRFGHHXGMDPGA-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.58
Rot. Bonds4

About 3,4-dibenzyl-1H-1,2,4-triazole-5-thione

3,4-dibenzyl-1H-1,2,4-triazole-5-thione (PubChem CID 736570) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,4-dibenzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3,4-dibenzyl-1H-1,2,4-triazole-5-thione
PubChem CID736570
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3,4-dibenzyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3S/c20-16-18-17-15(11-13-7-3-1-4-8-13)19(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
InChIKeyZHRFGHHXGMDPGA-UHFFFAOYSA-N
XLogP3.58
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.58
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-dibenzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3,4-dibenzyl-1H-1,2,4-triazole-5-thione (CID 736570) is 3,4-dibenzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3,4-dibenzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3,4-dibenzyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3,4-dibenzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZHRFGHHXGMDPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c20-16-18-17-15(11-13-7-3-1-4-8-13)19(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20).
What are the key properties of 3,4-dibenzyl-1H-1,2,4-triazole-5-thione?
3,4-dibenzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 736570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).