2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid

C8H13N3O3 — CID 62696237

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid
SMILESCC(C)n1cnnc1COCC(=O)O
InChIInChI=1S/C8H13N3O3/c1-6(2)11-5-9-10-7(11)3-14-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJMZKOVHPQHDDFJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.46
Rot. Bonds5

About 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid (PubChem CID 62696237) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid
PubChem CID62696237
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid
SMILESCC(C)n1cnnc1COCC(=O)O
InChIInChI=1S/C8H13N3O3/c1-6(2)11-5-9-10-7(11)3-14-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJMZKOVHPQHDDFJ-UHFFFAOYSA-N
XLogP0.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid (CID 62696237) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid is CC(C)n1cnnc1COCC(=O)O.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid?
The InChIKey is JMZKOVHPQHDDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(2)11-5-9-10-7(11)3-14-4-8(12)13/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid has a molecular weight of 199.21 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid is sourced from PubChem (CID 62696237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).