2-[(2H-benzotriazol-4-ylamino)methyl]phenol

C13H12N4O — CID 6405247

IUPAC2-[(2H-benzotriazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H12N4O/c18-12-7-2-1-4-9(12)8-14-10-5-3-6-11-13(10)16-17-15-11/h1-7,14,18H,8H2,(H,15,16,17)
InChIKeyLPVNEBJKGGDFFF-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.28
Rot. Bonds3

About 2-[(2H-benzotriazol-4-ylamino)methyl]phenol

2-[(2H-benzotriazol-4-ylamino)methyl]phenol (PubChem CID 6405247) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[(2H-benzotriazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(2H-benzotriazol-4-ylamino)methyl]phenol
PubChem CID6405247
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[(2H-benzotriazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H12N4O/c18-12-7-2-1-4-9(12)8-14-10-5-3-6-11-13(10)16-17-15-11/h1-7,14,18H,8H2,(H,15,16,17)
InChIKeyLPVNEBJKGGDFFF-UHFFFAOYSA-N
XLogP2.28
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]phenol?
The IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]phenol (CID 6405247) is 2-[(2H-benzotriazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(2H-benzotriazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2-[(2H-benzotriazol-4-ylamino)methyl]phenol is Oc1ccccc1CNc1cccc2n[nH]nc12.
What is the InChIKey of 2-[(2H-benzotriazol-4-ylamino)methyl]phenol?
The InChIKey is LPVNEBJKGGDFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-12-7-2-1-4-9(12)8-14-10-5-3-6-11-13(10)16-17-15-11/h1-7,14,18H,8H2,(H,15,16,17).
What are the key properties of 2-[(2H-benzotriazol-4-ylamino)methyl]phenol?
2-[(2H-benzotriazol-4-ylamino)methyl]phenol has a molecular weight of 240.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2H-benzotriazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 6405247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).