3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H24N4OS — CID 55128713

IUPAC3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1CC)C(C)(C)C
InChIInChI=1S/C12H24N4OS/c1-6-8(13)9(12(3,4)5)18-11-15-14-10(17)16(11)7-2/h8-9H,6-7,13H2,1-5H3,(H,14,17)
InChIKeyJLOLAJMOWJCSEB-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.84
Rot. Bonds5

About 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55128713) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55128713
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1CC)C(C)(C)C
InChIInChI=1S/C12H24N4OS/c1-6-8(13)9(12(3,4)5)18-11-15-14-10(17)16(11)7-2/h8-9H,6-7,13H2,1-5H3,(H,14,17)
InChIKeyJLOLAJMOWJCSEB-UHFFFAOYSA-N
XLogP1.84
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55128713) is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1CC)C(C)(C)C.
What is the InChIKey of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JLOLAJMOWJCSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-6-8(13)9(12(3,4)5)18-11-15-14-10(17)16(11)7-2/h8-9H,6-7,13H2,1-5H3,(H,14,17).
What are the key properties of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).