6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one

C9H17N5O — CID 54341536

IUPAC6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(C(C)(C)C)c(=O)n1NC
InChIInChI=1S/C9H17N5O/c1-9(2,3)6-7(15)14(11-5)8(10-4)13-12-6/h11H,1-5H3,(H,10,13)
InChIKeyTZHJIUXYXFVNDP-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.15
Rot. Bonds2

About 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one

6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one (PubChem CID 54341536) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one
PubChem CID54341536
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(C(C)(C)C)c(=O)n1NC
InChIInChI=1S/C9H17N5O/c1-9(2,3)6-7(15)14(11-5)8(10-4)13-12-6/h11H,1-5H3,(H,10,13)
InChIKeyTZHJIUXYXFVNDP-UHFFFAOYSA-N
XLogP0.15
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one (CID 54341536) is 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one is CNc1nnc(C(C)(C)C)c(=O)n1NC.
What is the InChIKey of 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The InChIKey is TZHJIUXYXFVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-9(2,3)6-7(15)14(11-5)8(10-4)13-12-6/h11H,1-5H3,(H,10,13).
What are the key properties of 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one?
6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one has a molecular weight of 211.27 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-bis(methylamino)-1,2,4-triazin-5-one is sourced from PubChem (CID 54341536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).