3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid

C9H13N5O4 — CID 114388661

IUPAC3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)Nc1nccnn1)CC(=O)O
InChIInChI=1S/C9H13N5O4/c1-9(18,4-6(15)16)5-11-8(17)13-7-10-2-3-12-14-7/h2-3,18H,4-5H2,1H3,(H,15,16)(H2,10,11,13,14,17)
InChIKeyXDFKXXHCYGNRBI-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.78
Rot. Bonds5

About 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid (PubChem CID 114388661) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid
PubChem CID114388661
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)Nc1nccnn1)CC(=O)O
InChIInChI=1S/C9H13N5O4/c1-9(18,4-6(15)16)5-11-8(17)13-7-10-2-3-12-14-7/h2-3,18H,4-5H2,1H3,(H,15,16)(H2,10,11,13,14,17)
InChIKeyXDFKXXHCYGNRBI-UHFFFAOYSA-N
XLogP-0.78
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid (CID 114388661) is 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)Nc1nccnn1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid?
The InChIKey is XDFKXXHCYGNRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-9(18,4-6(15)16)5-11-8(17)13-7-10-2-3-12-14-7/h2-3,18H,4-5H2,1H3,(H,15,16)(H2,10,11,13,14,17).
What are the key properties of 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114388661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).