4-amino-2-(5-propyltetrazol-1-yl)benzoic acid

C11H13N5O2 — CID 55178872

IUPAC4-amino-2-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H13N5O2/c1-2-3-10-13-14-15-16(10)9-6-7(12)4-5-8(9)11(17)18/h4-6H,2-3,12H2,1H3,(H,17,18)
InChIKeyCCSQOEMHMZUMKV-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.90
Rot. Bonds4

About 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid

4-amino-2-(5-propyltetrazol-1-yl)benzoic acid (PubChem CID 55178872) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(5-propyltetrazol-1-yl)benzoic acid
PubChem CID55178872
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name4-amino-2-(5-propyltetrazol-1-yl)benzoic acid
SMILESCCCc1nnnn1-c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H13N5O2/c1-2-3-10-13-14-15-16(10)9-6-7(12)4-5-8(9)11(17)18/h4-6H,2-3,12H2,1H3,(H,17,18)
InChIKeyCCSQOEMHMZUMKV-UHFFFAOYSA-N
XLogP0.90
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid?
The IUPAC name of 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid (CID 55178872) is 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid is CCCc1nnnn1-c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid?
The InChIKey is CCSQOEMHMZUMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-3-10-13-14-15-16(10)9-6-7(12)4-5-8(9)11(17)18/h4-6H,2-3,12H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid?
4-amino-2-(5-propyltetrazol-1-yl)benzoic acid has a molecular weight of 247.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-propyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 55178872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).