2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid

C9H13N7O2 — CID 112735739

IUPAC2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
SMILESCn1cc(-c2nnnn2CC(C)(C)C(=O)O)nn1
InChIInChI=1S/C9H13N7O2/c1-9(2,8(17)18)5-16-7(11-12-14-16)6-4-15(3)13-10-6/h4H,5H2,1-3H3,(H,17,18)
InChIKeyRLWRTRPOKCHLSR-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.42
Rot. Bonds4

About 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid

2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid (PubChem CID 112735739) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
PubChem CID112735739
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
SMILESCn1cc(-c2nnnn2CC(C)(C)C(=O)O)nn1
InChIInChI=1S/C9H13N7O2/c1-9(2,8(17)18)5-16-7(11-12-14-16)6-4-15(3)13-10-6/h4H,5H2,1-3H3,(H,17,18)
InChIKeyRLWRTRPOKCHLSR-UHFFFAOYSA-N
XLogP-0.42
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429274
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429183
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 102885720
2-ethyl-2-[[5-(6-methyl-2-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 115431497
3-[5-(6-bicyclo[3.1.0]hexanyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429095
3-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]propanoic acid
CID 103123567

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid (CID 112735739) is 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid is Cn1cc(-c2nnnn2CC(C)(C)C(=O)O)nn1.
What is the InChIKey of 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is RLWRTRPOKCHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-9(2,8(17)18)5-16-7(11-12-14-16)6-4-15(3)13-10-6/h4H,5H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid?
2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 251.25 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 112735739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).