4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one

C7H12N4OS — CID 10821983

IUPAC4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one
SMILESCC(C)(C)[14c]1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)/i4+2
InChIKeyOFKAVNQBCRJBJE-DOMIDYPGSA-N
MW202.26 g/mol
LogP0.31
Rot. Bonds

About 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one

4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one (PubChem CID 10821983) has the molecular formula C7H12N4OS and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one
PubChem CID10821983
Molecular FormulaC7H12N4OS
Molecular Weight202.26 g/mol
Exact Mass202.08
IUPAC Name4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one
SMILESCC(C)(C)[14c]1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)/i4+2
InChIKeyOFKAVNQBCRJBJE-DOMIDYPGSA-N
XLogP0.31
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diketometribuzin
CID 41909
4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one
CID 676486
6-tert-Butyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 13169721
4-amino-6-ethyl-3-thioxo-2H-1,2,4-triazin-5-one
CID 21422676
4-Amino-6-tert-butyl-2-methyl-3-sulfanylidene-1,2,4-triazin-5-one
CID 11424437
4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13217088
4-(fluoroamino)-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 20488922
3-Methyl-5-oxo-4,5-dihydro-1h-pyrazole-1-carbothiohydrazide
CID 172011475
4-Amino-6-tert-butyl-3,4-dihydro-3-mercapto-1,2,4-triazin-5(2H)-one
CID 108824
4-amino-6-(1-chloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13080270
4-amino-6-(1-methoxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13137135
4-amino-6-(2,3-dimethylbutan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13309771

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one (CID 10821983) is 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one is CC(C)(C)[14c]1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one?
The InChIKey is OFKAVNQBCRJBJE-DOMIDYPGSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)/i4+2.
What are the key properties of 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one has a molecular weight of 202.26 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one is sourced from PubChem (CID 10821983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).