3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid

C13H16N4O2 — CID 66046972

IUPAC3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cccc(-c2nnnn2C(C)CC(=O)O)c1C
InChIInChI=1S/C13H16N4O2/c1-8-5-4-6-11(10(8)3)13-14-15-16-17(13)9(2)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)
InChIKeyCOOGCZVKKAEWLG-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.99
Rot. Bonds4

About 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid

3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66046972) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66046972
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
SMILESCc1cccc(-c2nnnn2C(C)CC(=O)O)c1C
InChIInChI=1S/C13H16N4O2/c1-8-5-4-6-11(10(8)3)13-14-15-16-17(13)9(2)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)
InChIKeyCOOGCZVKKAEWLG-UHFFFAOYSA-N
XLogP1.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid (CID 66046972) is 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid is Cc1cccc(-c2nnnn2C(C)CC(=O)O)c1C.
What is the InChIKey of 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is COOGCZVKKAEWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-5-4-6-11(10(8)3)13-14-15-16-17(13)9(2)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66046972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).