2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid

C13H16ClN5O2 — CID 115431440

IUPAC2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cn1nnnc1-c1ccncc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN5O2/c1-3-13(4-2,12(20)21)8-19-11(16-17-18-19)9-5-6-15-7-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyHGMCAURLZORZJD-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.28
Rot. Bonds6

About 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid

2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid (PubChem CID 115431440) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
PubChem CID115431440
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cn1nnnc1-c1ccncc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN5O2/c1-3-13(4-2,12(20)21)8-19-11(16-17-18-19)9-5-6-15-7-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyHGMCAURLZORZJD-UHFFFAOYSA-N
XLogP2.28
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-2-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]butanoic acid
CID 115431399
2-ethyl-2-[[5-(6-methyl-2-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 115431497
2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid
CID 115431506
2-ethyl-2-[[5-(3-methylbutan-2-yl)tetrazol-1-yl]methyl]butanoic acid
CID 113308820
2-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66041203
2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
CID 106856435
2-ethyl-2-[(5-pentan-2-yltetrazol-1-yl)methyl]butanoic acid
CID 115431475
4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541308
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
2-ethyl-2-[[(3-methyl-4-pyridinyl)amino]methyl]butanoic acid
CID 115430164
2-methyl-2-[[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 106754447
3-[5-(2-chloro-4-methylphenyl)tetrazol-1-yl]pentanoic acid
CID 106864525

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid (CID 115431440) is 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cn1nnnc1-c1ccncc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is HGMCAURLZORZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-3-13(4-2,12(20)21)8-19-11(16-17-18-19)9-5-6-15-7-10(9)14/h5-7H,3-4,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid?
2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 309.76 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115431440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).