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

C8H15N3S2 — CID 63958853

IUPAC3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCCSC
InChIInChI=1S/C8H15N3S2/c1-3-7-9-10-8(12)11(7)5-4-6-13-2/h3-6H2,1-2H3,(H,10,12)
InChIKeyAFICEJNBWGCSMQ-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.26
Rot. Bonds5

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

3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63958853) has the molecular formula C8H15N3S2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID63958853
Molecular FormulaC8H15N3S2
Molecular Weight217.36 g/mol
Exact Mass217.07
IUPAC Name3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCCSC
InChIInChI=1S/C8H15N3S2/c1-3-7-9-10-8(12)11(7)5-4-6-13-2/h3-6H2,1-2H3,(H,10,12)
InChIKeyAFICEJNBWGCSMQ-UHFFFAOYSA-N
XLogP2.26
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione (CID 63958853) is 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CCCSC.
What is the InChIKey of 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AFICEJNBWGCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S2/c1-3-7-9-10-8(12)11(7)5-4-6-13-2/h3-6H2,1-2H3,(H,10,12).
What are the key properties of 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 217.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63958853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).