2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid

C12H11N5O4 — CID 114388681

IUPAC2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1nccnn1)c1ccc(O)cc1
InChIInChI=1S/C12H11N5O4/c18-9-3-1-8(2-4-9)17(7-10(19)20)12(21)15-11-13-5-6-14-16-11/h1-6,18H,7H2,(H,19,20)(H,13,15,16,21)
InChIKeyIYNIBHMWDHDJIC-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.70
Rot. Bonds4

About 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid

2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid (PubChem CID 114388681) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
PubChem CID114388681
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1nccnn1)c1ccc(O)cc1
InChIInChI=1S/C12H11N5O4/c18-9-3-1-8(2-4-9)17(7-10(19)20)12(21)15-11-13-5-6-14-16-11/h1-6,18H,7H2,(H,19,20)(H,13,15,16,21)
InChIKeyIYNIBHMWDHDJIC-UHFFFAOYSA-N
XLogP0.70
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid (CID 114388681) is 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)Nc1nccnn1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The InChIKey is IYNIBHMWDHDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c18-9-3-1-8(2-4-9)17(7-10(19)20)12(21)15-11-13-5-6-14-16-11/h1-6,18H,7H2,(H,19,20)(H,13,15,16,21).
What are the key properties of 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid has a molecular weight of 289.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 114388681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).