4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine

C13H12N6O — CID 58747520

IUPAC4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine
SMILESCOc1cccc(/N=N/c2c(N)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H12N6O/c1-20-9-4-2-3-8(7-9)15-17-12-10(14)5-6-11-13(12)18-19-16-11/h2-7H,14H2,1H3,(H,16,18,19)/b17-15+
InChIKeyVGTFENZWZQXHJJ-BMRADRMJSA-N
MW268.28 g/mol
LogP2.96
Rot. Bonds3

About 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine

4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine (PubChem CID 58747520) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine
PubChem CID58747520
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine
SMILESCOc1cccc(/N=N/c2c(N)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H12N6O/c1-20-9-4-2-3-8(7-9)15-17-12-10(14)5-6-11-13(12)18-19-16-11/h2-7H,14H2,1H3,(H,16,18,19)/b17-15+
InChIKeyVGTFENZWZQXHJJ-BMRADRMJSA-N
XLogP2.96
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine?
The IUPAC name of 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine (CID 58747520) is 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine.
What is the SMILES notation for 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine?
The canonical SMILES for 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine is COc1cccc(/N=N/c2c(N)ccc3n[nH]nc23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine?
The InChIKey is VGTFENZWZQXHJJ-BMRADRMJSA-N. The full InChI is InChI=1S/C13H12N6O/c1-20-9-4-2-3-8(7-9)15-17-12-10(14)5-6-11-13(12)18-19-16-11/h2-7H,14H2,1H3,(H,16,18,19)/b17-15+.
What are the key properties of 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine?
4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine has a molecular weight of 268.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)diazenyl]-2H-benzotriazol-5-amine is sourced from PubChem (CID 58747520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).