3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

C9H15N5O4 — CID 55038111

IUPAC3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)12-9(18)10-3-6-13-11-4-14(6)2/h4-5,7,15H,3H2,1-2H3,(H,16,17)(H2,10,12,18)
InChIKeyMUBIVSHGVKHZFG-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.55
Rot. Bonds5

About 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55038111) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID55038111
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)12-9(18)10-3-6-13-11-4-14(6)2/h4-5,7,15H,3H2,1-2H3,(H,16,17)(H2,10,12,18)
InChIKeyMUBIVSHGVKHZFG-UHFFFAOYSA-N
XLogP-1.55
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 55038111) is 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is CC(O)C(NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is MUBIVSHGVKHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-5(15)7(8(16)17)12-9(18)10-3-6-13-11-4-14(6)2/h4-5,7,15H,3H2,1-2H3,(H,16,17)(H2,10,12,18).
What are the key properties of 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55038111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).