1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

C14H14N6O2 — CID 174212509

IUPAC1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1n[nH]c(=O)n2cccc12.Cc1n[nH]c(=O)n2cccc12
InChIInChI=1S/2C7H7N3O/c2*1-5-6-3-2-4-10(6)7(11)9-8-5/h2*2-4H,1H3,(H,9,11)
InChIKeyIOANAMXTUYLJGX-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.66
Rot. Bonds

About 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 174212509) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID174212509
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1n[nH]c(=O)n2cccc12.Cc1n[nH]c(=O)n2cccc12
InChIInChI=1S/2C7H7N3O/c2*1-5-6-3-2-4-10(6)7(11)9-8-5/h2*2-4H,1H3,(H,9,11)
InChIKeyIOANAMXTUYLJGX-UHFFFAOYSA-N
XLogP0.66
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 174212509) is 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is Cc1n[nH]c(=O)n2cccc12.Cc1n[nH]c(=O)n2cccc12.
What is the InChIKey of 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is IOANAMXTUYLJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7N3O/c2*1-5-6-3-2-4-10(6)7(11)9-8-5/h2*2-4H,1H3,(H,9,11).
What are the key properties of 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 298.31 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 174212509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).