5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

C15H23N3S — CID 3104627

IUPAC5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H23N3S/c1-3-4-5-9-12-15(2)16-14(19)18(17-15)13-10-7-6-8-11-13/h6-8,10-11,17H,3-5,9,12H2,1-2H3,(H,16,19)
InChIKeySICFWIJQWWRONM-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.57
Rot. Bonds6

About 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 3104627) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID3104627
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H23N3S/c1-3-4-5-9-12-15(2)16-14(19)18(17-15)13-10-7-6-8-11-13/h6-8,10-11,17H,3-5,9,12H2,1-2H3,(H,16,19)
InChIKeySICFWIJQWWRONM-UHFFFAOYSA-N
XLogP3.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 3104627) is 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is CCCCCCC1(C)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is SICFWIJQWWRONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-4-5-9-12-15(2)16-14(19)18(17-15)13-10-7-6-8-11-13/h6-8,10-11,17H,3-5,9,12H2,1-2H3,(H,16,19).
What are the key properties of 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 277.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3104627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).