2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid

C8H13N3O3 — CID 83819097

IUPAC2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)Cn1cnn(CC(=O)O)c1=O
InChIInChI=1S/C8H13N3O3/c1-6(2)3-10-5-9-11(8(10)14)4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyLFQXQSXIAOLWSI-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.21
Rot. Bonds4

About 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid

2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid (PubChem CID 83819097) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
PubChem CID83819097
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)Cn1cnn(CC(=O)O)c1=O
InChIInChI=1S/C8H13N3O3/c1-6(2)3-10-5-9-11(8(10)14)4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyLFQXQSXIAOLWSI-UHFFFAOYSA-N
XLogP-0.21
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid (CID 83819097) is 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid is CC(C)Cn1cnn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is LFQXQSXIAOLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(2)3-10-5-9-11(8(10)14)4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 83819097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).