2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid

C9H7N7O2 — CID 169326686

IUPAC2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
SMILES[N-]=[N+]=Nc1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C9H7N7O2/c10-14-11-7-3-1-2-6(4-7)9-12-15-16(13-9)5-8(17)18/h1-4H,5H2,(H,17,18)
InChIKeyDMODFXKXJJVENV-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.37
Rot. Bonds4

About 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid

2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid (PubChem CID 169326686) has the molecular formula C9H7N7O2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
PubChem CID169326686
Molecular FormulaC9H7N7O2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
SMILES[N-]=[N+]=Nc1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C9H7N7O2/c10-14-11-7-3-1-2-6(4-7)9-12-15-16(13-9)5-8(17)18/h1-4H,5H2,(H,17,18)
InChIKeyDMODFXKXJJVENV-UHFFFAOYSA-N
XLogP1.37
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid
CID 168606054
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
CID 169326508
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
CID 168524333
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
CID 144719815
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
2-[5-(3-ethoxy-4-prop-2-enoxyphenyl)tetrazol-2-yl]acetic acid
CID 5303488
N-(2-methoxyethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 3188669

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid (CID 169326686) is 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid is [N-]=[N+]=Nc1cccc(-c2nnn(CC(=O)O)n2)c1.
What is the InChIKey of 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid?
The InChIKey is DMODFXKXJJVENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O2/c10-14-11-7-3-1-2-6(4-7)9-12-15-16(13-9)5-8(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid?
2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid has a molecular weight of 245.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid is sourced from PubChem (CID 169326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).