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

C11H13N3S — CID 13402331

IUPAC4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H13N3S/c1-2-10-12-13-11(15)14(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
InChIKeyOXDMLGFXZJNETE-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.55
Rot. Bonds3

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

4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 13402331) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID13402331
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H13N3S/c1-2-10-12-13-11(15)14(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
InChIKeyOXDMLGFXZJNETE-UHFFFAOYSA-N
XLogP2.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.55
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

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 9497464
4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 864348
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 3725535
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 27167963
3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114956780
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17373145
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
CID 41490393

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione (CID 13402331) is 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OXDMLGFXZJNETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-10-12-13-11(15)14(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15).
What are the key properties of 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 219.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 13402331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).