5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one

C9H15N3O3 — CID 154147315

IUPAC5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one
SMILESCC(C)Cn1nnc(=O)c(CO)c1CO
InChIInChI=1S/C9H15N3O3/c1-6(2)3-12-8(5-14)7(4-13)9(15)10-11-12/h6,13-14H,3-5H2,1-2H3
InChIKeyRXCWKMRKGFIQDO-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.72
Rot. Bonds4

About 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one

5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one (PubChem CID 154147315) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one.

Molecular Properties

Compound Name5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one
PubChem CID154147315
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one
SMILESCC(C)Cn1nnc(=O)c(CO)c1CO
InChIInChI=1S/C9H15N3O3/c1-6(2)3-12-8(5-14)7(4-13)9(15)10-11-12/h6,13-14H,3-5H2,1-2H3
InChIKeyRXCWKMRKGFIQDO-UHFFFAOYSA-N
XLogP-0.72
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one?
The IUPAC name of 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one (CID 154147315) is 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one.
What is the SMILES notation for 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one?
The canonical SMILES for 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one is CC(C)Cn1nnc(=O)c(CO)c1CO.
What is the InChIKey of 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one?
The InChIKey is RXCWKMRKGFIQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-6(2)3-12-8(5-14)7(4-13)9(15)10-11-12/h6,13-14H,3-5H2,1-2H3.
What are the key properties of 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one?
5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one has a molecular weight of 213.24 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one is sourced from PubChem (CID 154147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).