4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one

C18H32N8O2S2 — CID 67617205

IUPAC4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one
SMILESCCSc1nnc(C(C)(C)C)c(=O)n1N.CCSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/2C9H16N4OS/c2*1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h2*5,10H2,1-4H3
InChIKeySBBBIUKLPLZYJB-UHFFFAOYSA-N
MW456.64 g/mol
LogP1.52
Rot. Bonds4

About 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one

4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one (PubChem CID 67617205) has the molecular formula C18H32N8O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one
PubChem CID67617205
Molecular FormulaC18H32N8O2S2
Molecular Weight456.64 g/mol
Exact Mass456.21
IUPAC Name4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one
SMILESCCSc1nnc(C(C)(C)C)c(=O)n1N.CCSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/2C9H16N4OS/c2*1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h2*5,10H2,1-4H3
InChIKeySBBBIUKLPLZYJB-UHFFFAOYSA-N
XLogP1.52
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-amino-6-tert-butyl-3-(trideuterio(113C)methylsulfanyl)-1,2,4-triazin-5-one
CID 171382743
3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 951766
4-amino-6-tert-butyl-3-hydrazinyl-1,2,4-triazin-5-one
CID 55282066
6-tert-butyl-4-(dimethylamino)-3-methylsulfanyl-1,2,4-triazin-5-one
CID 21277254
4-amino-3-ethylsulfanyl-1H-1,2,4-triazol-5-one
CID 19799793
4-amino-6-prop-1-en-2-yl-3-propylsulfanyl-1,2,4-triazin-5-one
CID 101138713
3-tert-butyl-8-ethyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
CID 13374695
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475
3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
CID 59656046
2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid
CID 21387764
8-amino-6-tert-butyl-3H-tetrazolo[1,5-b][1,2,4]triazin-4-ium-7-one
CID 74636015
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7876321

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one (CID 67617205) is 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one is CCSc1nnc(C(C)(C)C)c(=O)n1N.CCSc1nnc(C(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is SBBBIUKLPLZYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16N4OS/c2*1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h2*5,10H2,1-4H3.
What are the key properties of 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 456.64 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-ethylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 67617205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).