3-(2-propan-2-yltetrazol-5-yl)propanoic acid

C7H12N4O2 — CID 84659527

IUPAC3-(2-propan-2-yltetrazol-5-yl)propanoic acid
SMILESCC(C)n1nnc(CCC(=O)O)n1
InChIInChI=1S/C7H12N4O2/c1-5(2)11-9-6(8-10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyLDHHRVOJHSZZOO-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.27
Rot. Bonds4

About 3-(2-propan-2-yltetrazol-5-yl)propanoic acid

3-(2-propan-2-yltetrazol-5-yl)propanoic acid (PubChem CID 84659527) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(2-propan-2-yltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-propan-2-yltetrazol-5-yl)propanoic acid
PubChem CID84659527
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-(2-propan-2-yltetrazol-5-yl)propanoic acid
SMILESCC(C)n1nnc(CCC(=O)O)n1
InChIInChI=1S/C7H12N4O2/c1-5(2)11-9-6(8-10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyLDHHRVOJHSZZOO-UHFFFAOYSA-N
XLogP0.27
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yltetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-propan-2-yltetrazol-5-yl)propanoic acid (CID 84659527) is 3-(2-propan-2-yltetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-propan-2-yltetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-propan-2-yltetrazol-5-yl)propanoic acid is CC(C)n1nnc(CCC(=O)O)n1.
What is the InChIKey of 3-(2-propan-2-yltetrazol-5-yl)propanoic acid?
The InChIKey is LDHHRVOJHSZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(2)11-9-6(8-10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-propan-2-yltetrazol-5-yl)propanoic acid?
3-(2-propan-2-yltetrazol-5-yl)propanoic acid has a molecular weight of 184.20 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 84659527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).