3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid

C12H16N6O2 — CID 107043710

IUPAC3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
SMILESCCN(Cc1nnn(C)n1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N6O2/c1-3-18(7-11-14-16-17(2)15-11)10-5-4-8(12(19)20)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,19,20)
InChIKeyFYFMROXVAFGWOA-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.52
Rot. Bonds5

About 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid

3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid (PubChem CID 107043710) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
PubChem CID107043710
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
SMILESCCN(Cc1nnn(C)n1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N6O2/c1-3-18(7-11-14-16-17(2)15-11)10-5-4-8(12(19)20)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,19,20)
InChIKeyFYFMROXVAFGWOA-UHFFFAOYSA-N
XLogP0.52
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid (CID 107043710) is 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid is CCN(Cc1nnn(C)n1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid?
The InChIKey is FYFMROXVAFGWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-18(7-11-14-16-17(2)15-11)10-5-4-8(12(19)20)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid?
3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 107043710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).