2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid

C12H15N5O2 — CID 66043588

IUPAC2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C12H15N5O2/c1-8(12(18)19)17-11(13-14-15-17)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H,18,19)
InChIKeyVWKWVPPPZXMRGL-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.05
Rot. Bonds4

About 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid

2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid (PubChem CID 66043588) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
PubChem CID66043588
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cccc(N(C)C)c1
InChIInChI=1S/C12H15N5O2/c1-8(12(18)19)17-11(13-14-15-17)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H,18,19)
InChIKeyVWKWVPPPZXMRGL-UHFFFAOYSA-N
XLogP1.05
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid (CID 66043588) is 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1cccc(N(C)C)c1.
What is the InChIKey of 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid?
The InChIKey is VWKWVPPPZXMRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(12(18)19)17-11(13-14-15-17)9-5-4-6-10(7-9)16(2)3/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid?
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid has a molecular weight of 261.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66043588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).