4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol

C18H14N4O2S — CID 146269691

IUPAC4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol
SMILESNc1ccc(O)c(-n2nc3ccc(S(=O)c4ccccc4)cc3n2)c1
InChIInChI=1S/C18H14N4O2S/c19-12-6-9-18(23)17(10-12)22-20-15-8-7-14(11-16(15)21-22)25(24)13-4-2-1-3-5-13/h1-11,23H,19H2
InChIKeyCBRSSCPWWMFHJU-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.88
Rot. Bonds3

About 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol

4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol (PubChem CID 146269691) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol
PubChem CID146269691
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol
SMILESNc1ccc(O)c(-n2nc3ccc(S(=O)c4ccccc4)cc3n2)c1
InChIInChI=1S/C18H14N4O2S/c19-12-6-9-18(23)17(10-12)22-20-15-8-7-14(11-16(15)21-22)25(24)13-4-2-1-3-5-13/h1-11,23H,19H2
InChIKeyCBRSSCPWWMFHJU-UHFFFAOYSA-N
XLogP2.88
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol?
The IUPAC name of 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol (CID 146269691) is 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol is Nc1ccc(O)c(-n2nc3ccc(S(=O)c4ccccc4)cc3n2)c1.
What is the InChIKey of 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol?
The InChIKey is CBRSSCPWWMFHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c19-12-6-9-18(23)17(10-12)22-20-15-8-7-14(11-16(15)21-22)25(24)13-4-2-1-3-5-13/h1-11,23H,19H2.
What are the key properties of 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol?
4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol has a molecular weight of 350.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-(benzenesulfinyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 146269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).