4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one

C7H13N5O2 — CID 3518173

IUPAC4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(NO)n(N)c1=O
InChIInChI=1S/C7H13N5O2/c1-7(2,3)4-5(13)12(8)6(11-14)10-9-4/h14H,8H2,1-3H3,(H,10,11)
InChIKeyRXEGCFKQBMZQHU-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.55
Rot. Bonds1

About 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one

4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one (PubChem CID 3518173) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one
PubChem CID3518173
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(NO)n(N)c1=O
InChIInChI=1S/C7H13N5O2/c1-7(2,3)4-5(13)12(8)6(11-14)10-9-4/h14H,8H2,1-3H3,(H,10,11)
InChIKeyRXEGCFKQBMZQHU-UHFFFAOYSA-N
XLogP-0.55
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one (CID 3518173) is 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one is CC(C)(C)c1nnc(NO)n(N)c1=O.
What is the InChIKey of 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one?
The InChIKey is RXEGCFKQBMZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-7(2,3)4-5(13)12(8)6(11-14)10-9-4/h14H,8H2,1-3H3,(H,10,11).
What are the key properties of 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one has a molecular weight of 199.21 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-(hydroxyamino)-1,2,4-triazin-5-one is sourced from PubChem (CID 3518173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).