2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

C12H13ClN4O2 — CID 107101228

IUPAC2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(Cl)cccc1-c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-7-8(5-4-6-9(7)13)10-14-15-16-17(10)12(2,3)11(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyOWYZCILGRXXWRT-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.12
Rot. Bonds3

About 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid

2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 107101228) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID107101228
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(Cl)cccc1-c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-7-8(5-4-6-9(7)13)10-14-15-16-17(10)12(2,3)11(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyOWYZCILGRXXWRT-UHFFFAOYSA-N
XLogP2.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 81461945
2-[5-(2-fluorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66040798
2-methyl-2-(5-phenyltetrazol-1-yl)propanoic acid
CID 15007312
2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 79789196
2-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-ethylbutanoic acid
CID 81252312
2-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66043608
2-[5-(2,5-difluorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66040602
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]-2-methylpropanoic acid
CID 66042002
2-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66041203
2-methyl-2-(5-pyrazolo[1,5-a]pyridin-3-yltetrazol-1-yl)propanoic acid
CID 103123559
2-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66041204
2-methyl-2-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]propanoic acid
CID 103123561

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 107101228) is 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1c(Cl)cccc1-c1nnnn1C(C)(C)C(=O)O.
What is the InChIKey of 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is OWYZCILGRXXWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-8(5-4-6-9(7)13)10-14-15-16-17(10)12(2,3)11(18)19/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid?
2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 107101228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).