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

C8H14N4OS — CID 11424437

IUPAC4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCn1nc(C(C)(C)C)c(=O)n(N)c1=S
InChIInChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14)11(4)10-5/h9H2,1-4H3
InChIKeyJAPPBBQNPHNVPC-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.32
Rot. Bonds

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

4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 11424437) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one
PubChem CID11424437
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCn1nc(C(C)(C)C)c(=O)n(N)c1=S
InChIInChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14)11(4)10-5/h9H2,1-4H3
InChIKeyJAPPBBQNPHNVPC-UHFFFAOYSA-N
XLogP0.32
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one (CID 11424437) is 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one is Cn1nc(C(C)(C)C)c(=O)n(N)c1=S.
What is the InChIKey of 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The InChIKey is JAPPBBQNPHNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14)11(4)10-5/h9H2,1-4H3.
What are the key properties of 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 214.29 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 11424437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).