3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid

C12H12N6O2 — CID 66043033

IUPAC3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1n[nH]c2ccccc12
InChIInChI=1S/C12H12N6O2/c1-7(6-10(19)20)18-12(15-16-17-18)11-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,13,14)(H,19,20)
InChIKeyRSHIQSYUGLLELM-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.25
Rot. Bonds4

About 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid

3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 66043033) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID66043033
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1n[nH]c2ccccc12
InChIInChI=1S/C12H12N6O2/c1-7(6-10(19)20)18-12(15-16-17-18)11-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,13,14)(H,19,20)
InChIKeyRSHIQSYUGLLELM-UHFFFAOYSA-N
XLogP1.25
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 79206504
3-[5-(2,3-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66046972
3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66041023
3-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66044352
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 81262400
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
3-[5-(5-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 66044111
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
CID 66041230
3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid
CID 104615854
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627
3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66042629
3-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041430

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid (CID 66043033) is 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1n[nH]c2ccccc12.
What is the InChIKey of 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is RSHIQSYUGLLELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-7(6-10(19)20)18-12(15-16-17-18)11-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,13,14)(H,19,20).
What are the key properties of 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid?
3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 272.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indazol-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).