3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid

C11H13N3O4 — CID 162371633

IUPAC3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid
SMILESCN1C(O)C(C(=O)O)=NN(c2ccccc2)C1O
InChIInChI=1S/C11H13N3O4/c1-13-9(15)8(10(16)17)12-14(11(13)18)7-5-3-2-4-6-7/h2-6,9,11,15,18H,1H3,(H,16,17)
InChIKeyZJZLBDYLEMBEAC-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.53
Rot. Bonds2

About 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid

3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid (PubChem CID 162371633) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid
PubChem CID162371633
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid
SMILESCN1C(O)C(C(=O)O)=NN(c2ccccc2)C1O
InChIInChI=1S/C11H13N3O4/c1-13-9(15)8(10(16)17)12-14(11(13)18)7-5-3-2-4-6-7/h2-6,9,11,15,18H,1H3,(H,16,17)
InChIKeyZJZLBDYLEMBEAC-UHFFFAOYSA-N
XLogP-0.53
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid (CID 162371633) is 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid is CN1C(O)C(C(=O)O)=NN(c2ccccc2)C1O.
What is the InChIKey of 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid?
The InChIKey is ZJZLBDYLEMBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-13-9(15)8(10(16)17)12-14(11(13)18)7-5-3-2-4-6-7/h2-6,9,11,15,18H,1H3,(H,16,17).
What are the key properties of 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid?
3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-methyl-2-phenyl-3,5-dihydro-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 162371633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).