5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione

C12H25N3S — CID 3776645

IUPAC5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione
SMILESCCCC1(CC)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C12H25N3S/c1-5-8-12(6-2)13-11(16)15(14-12)9-7-10(3)4/h10,14H,5-9H2,1-4H3,(H,13,16)
InChIKeyALHLILIAWJAVHP-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.63
Rot. Bonds6

About 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione

5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione (PubChem CID 3776645) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione
PubChem CID3776645
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione
SMILESCCCC1(CC)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C12H25N3S/c1-5-8-12(6-2)13-11(16)15(14-12)9-7-10(3)4/h10,14H,5-9H2,1-4H3,(H,13,16)
InChIKeyALHLILIAWJAVHP-UHFFFAOYSA-N
XLogP2.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione (CID 3776645) is 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione is CCCC1(CC)NC(=S)N(CCC(C)C)N1.
What is the InChIKey of 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione?
The InChIKey is ALHLILIAWJAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-5-8-12(6-2)13-11(16)15(14-12)9-7-10(3)4/h10,14H,5-9H2,1-4H3,(H,13,16).
What are the key properties of 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione?
5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione has a molecular weight of 243.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3776645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).