3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H22N4O2S — CID 107784471

IUPAC3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C
InChIInChI=1S/C12H22N4O2S/c1-6-13-8(12(2,3)4)7-19-11-14-9(17)10(18)15-16(11)5/h8,13H,6-7H2,1-5H3,(H,15,18)
InChIKeyTZSUBYWYXDOOCL-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.58
Rot. Bonds5

About 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784471) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784471
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C
InChIInChI=1S/C12H22N4O2S/c1-6-13-8(12(2,3)4)7-19-11-14-9(17)10(18)15-16(11)5/h8,13H,6-7H2,1-5H3,(H,15,18)
InChIKeyTZSUBYWYXDOOCL-UHFFFAOYSA-N
XLogP0.58
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784471) is 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNC(CSc1nc(=O)c(=O)[nH]n1C)C(C)(C)C.
What is the InChIKey of 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is TZSUBYWYXDOOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-6-13-8(12(2,3)4)7-19-11-14-9(17)10(18)15-16(11)5/h8,13H,6-7H2,1-5H3,(H,15,18).
What are the key properties of 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 286.40 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).