3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C12H15N3S2 — CID 2200728

IUPAC3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-2-15-11(13-14-12(15)16)9-17-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKeyRZEKUZLHJKZOPY-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.39
Rot. Bonds5

About 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2200728) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2200728
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S2/c1-2-15-11(13-14-12(15)16)9-17-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKeyRZEKUZLHJKZOPY-UHFFFAOYSA-N
XLogP3.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2200728) is 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CSCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RZEKUZLHJKZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-2-15-11(13-14-12(15)16)9-17-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16).
What are the key properties of 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2200728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).