3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid

C8H13N3O3 — CID 107410346

IUPAC3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCC(C)C(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-5(2)6(7(12)13)3-11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyYLSWVWJEXRGSCD-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.07
Rot. Bonds4

About 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid

3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (PubChem CID 107410346) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
PubChem CID107410346
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCC(C)C(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-5(2)6(7(12)13)3-11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyYLSWVWJEXRGSCD-UHFFFAOYSA-N
XLogP-0.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410297
3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410341
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410348
2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410349
4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410378
2-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410380
3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410383
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410384
2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410406
2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410407

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (CID 107410346) is 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid is CC(C)C(Cn1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The InChIKey is YLSWVWJEXRGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(2)6(7(12)13)3-11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid is sourced from PubChem (CID 107410346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).