2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

C15H23N3OS — CID 133185787

IUPAC2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1NC(C)(c2ccc(OCC)cc2)NC1=S
InChIInChI=1S/C15H23N3OS/c1-4-6-11-18-14(20)16-15(3,17-18)12-7-9-13(10-8-12)19-5-2/h7-10,17H,4-6,11H2,1-3H3,(H,16,20)
InChIKeyPGEVYOHESFKOHZ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.75
Rot. Bonds6

About 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 133185787) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID133185787
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1NC(C)(c2ccc(OCC)cc2)NC1=S
InChIInChI=1S/C15H23N3OS/c1-4-6-11-18-14(20)16-15(3,17-18)12-7-9-13(10-8-12)19-5-2/h7-10,17H,4-6,11H2,1-3H3,(H,16,20)
InChIKeyPGEVYOHESFKOHZ-UHFFFAOYSA-N
XLogP2.75
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100598504
(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599146
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
1-(4-ethoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83701496
2-(4-ethoxyphenyl)-2-methylpyrrolidine
CID 66467822
3-(4-ethoxyphenyl)-1,5-dimethylpyrrolidin-3-ol
CID 81468333
[2-(4-ethoxyphenyl)-2-methylcyclopropyl]methanol
CID 81358295
2,8-dibutyl-4-(4-ethoxyphenyl)-6,6,7,7-tetramethyl-2,4,8-triazabicyclo[3.2.1]octan-3-one;hydrochloride
CID 21144606
2-(4-ethoxyphenyl)-2-methyl-1,3-dioxolane
CID 82126602
8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
CID 100600729
3-(4-ethoxyphenyl)-2-ethyl-3-methylpyrrolidine
CID 62352999
1-butyl-3-(4-ethoxyphenyl)-2H-imidazole;hydrobromide
CID 173052685

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 133185787) is 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is CCCCN1NC(C)(c2ccc(OCC)cc2)NC1=S.
What is the InChIKey of 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is PGEVYOHESFKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-6-11-18-14(20)16-15(3,17-18)12-7-9-13(10-8-12)19-5-2/h7-10,17H,4-6,11H2,1-3H3,(H,16,20).
What are the key properties of 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 293.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 133185787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).