2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

C8H13N3O3 — CID 136982063

IUPAC2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)(C)n1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)11-7(14)9-5(10-11)4-6(12)13/h4H2,1-3H3,(H,12,13)(H,9,10,14)
InChIKeyGWLSLUHNXLGOFF-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.05
Rot. Bonds2

About 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 136982063) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
PubChem CID136982063
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)(C)n1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)11-7(14)9-5(10-11)4-6(12)13/h4H2,1-3H3,(H,12,13)(H,9,10,14)
InChIKeyGWLSLUHNXLGOFF-UHFFFAOYSA-N
XLogP-0.05
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (CID 136982063) is 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is CC(C)(C)n1nc(CC(=O)O)[nH]c1=O.
What is the InChIKey of 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is GWLSLUHNXLGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(2,3)11-7(14)9-5(10-11)4-6(12)13/h4H2,1-3H3,(H,12,13)(H,9,10,14).
What are the key properties of 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 136982063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).