6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one

C7H7N3O — CID 137235441

IUPAC6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one
SMILESC#CCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C7H7N3O/c1-3-4-6-8-7(11)5(2)9-10-6/h1H,4H2,2H3,(H,8,10,11)
InChIKeyANVAPTNGTUXFHJ-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.35
Rot. Bonds1

About 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one

6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one (PubChem CID 137235441) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one
PubChem CID137235441
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one
SMILESC#CCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C7H7N3O/c1-3-4-6-8-7(11)5(2)9-10-6/h1H,4H2,2H3,(H,8,10,11)
InChIKeyANVAPTNGTUXFHJ-UHFFFAOYSA-N
XLogP-0.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one (CID 137235441) is 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one is C#CCc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one?
The InChIKey is ANVAPTNGTUXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-3-4-6-8-7(11)5(2)9-10-6/h1H,4H2,2H3,(H,8,10,11).
What are the key properties of 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one?
6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one has a molecular weight of 149.15 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-ynyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 137235441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).