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

C9H15N3O — CID 58821073

IUPAC2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one
SMILESC=C1NC(=O)C(C)=NN1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-6-8(13)10-7(2)12(11-6)9(3,4)5/h2H2,1,3-5H3,(H,10,13)
InChIKeyICSLTSVAQANOOQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.06
Rot. Bonds

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

2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one (PubChem CID 58821073) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one
PubChem CID58821073
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one
SMILESC=C1NC(=O)C(C)=NN1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-6-8(13)10-7(2)12(11-6)9(3,4)5/h2H2,1,3-5H3,(H,10,13)
InChIKeyICSLTSVAQANOOQ-UHFFFAOYSA-N
XLogP1.06
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-3-methylidene-1,2,4-triazin-5-one
CID 58808812
2-Tert-butyl-6-methyl-1,2,4-triazine-3,5-dione
CID 58821051
6-Methyl-3-methylidene-2-propan-2-yl-1,2,4-triazin-5-one
CID 170452258

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one?
The IUPAC name of 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one (CID 58821073) is 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one?
The canonical SMILES for 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one is C=C1NC(=O)C(C)=NN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one?
The InChIKey is ICSLTSVAQANOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6-8(13)10-7(2)12(11-6)9(3,4)5/h2H2,1,3-5H3,(H,10,13).
What are the key properties of 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one?
2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one has a molecular weight of 181.24 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-3-methylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 58821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).