3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid

C12H15N5O2 — CID 66046506

IUPAC3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)C(=O)O)c(C)n1
InChIInChI=1S/C12H15N5O2/c1-7(12(18)19)6-17-11(14-15-16-17)10-5-4-8(2)13-9(10)3/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyHSHSPWNPIYXJIM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.07
Rot. Bonds4

About 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66046506) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66046506
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)C(=O)O)c(C)n1
InChIInChI=1S/C12H15N5O2/c1-7(12(18)19)6-17-11(14-15-16-17)10-5-4-8(2)13-9(10)3/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyHSHSPWNPIYXJIM-UHFFFAOYSA-N
XLogP1.07
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66046506) is 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1ccc(-c2nnnn2CC(C)C(=O)O)c(C)n1.
What is the InChIKey of 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is HSHSPWNPIYXJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-7(12(18)19)6-17-11(14-15-16-17)10-5-4-8(2)13-9(10)3/h4-5,7H,6H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66046506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).