2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol

C24H21N3OS — CID 70011805

IUPAC2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(CC=C)c(O)c(-n2nc3ccc(Sc4ccccc4)cc3n2)c1
InChIInChI=1S/C24H21N3OS/c1-3-8-17-14-18(9-4-2)24(28)23(15-17)27-25-21-13-12-20(16-22(21)26-27)29-19-10-6-5-7-11-19/h3-7,10-16,28H,1-2,8-9H2
InChIKeyBGJHWLREJZWLPW-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.73
Rot. Bonds7

About 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol

2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol (PubChem CID 70011805) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol.

Molecular Properties

Compound Name2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol
PubChem CID70011805
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(CC=C)c(O)c(-n2nc3ccc(Sc4ccccc4)cc3n2)c1
InChIInChI=1S/C24H21N3OS/c1-3-8-17-14-18(9-4-2)24(28)23(15-17)27-25-21-13-12-20(16-22(21)26-27)29-19-10-6-5-7-11-19/h3-7,10-16,28H,1-2,8-9H2
InChIKeyBGJHWLREJZWLPW-UHFFFAOYSA-N
XLogP5.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol?
The IUPAC name of 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol (CID 70011805) is 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol.
What is the SMILES notation for 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol?
The canonical SMILES for 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol is C=CCc1cc(CC=C)c(O)c(-n2nc3ccc(Sc4ccccc4)cc3n2)c1.
What is the InChIKey of 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol?
The InChIKey is BGJHWLREJZWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-3-8-17-14-18(9-4-2)24(28)23(15-17)27-25-21-13-12-20(16-22(21)26-27)29-19-10-6-5-7-11-19/h3-7,10-16,28H,1-2,8-9H2.
What are the key properties of 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol?
2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol has a molecular weight of 399.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol is sourced from PubChem (CID 70011805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).