2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol

C24H23N3O3S — CID 118710377

IUPAC2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol
SMILESCC(O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(28,16-21-18-27(26-25-21)17-19-8-4-2-5-9-19)20-12-14-23(15-13-20)31(29,30)22-10-6-3-7-11-22/h2-15,18,28H,16-17H2,1H3
InChIKeyBASKPUNYJAACQO-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol

2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol (PubChem CID 118710377) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol
PubChem CID118710377
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol
SMILESCC(O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(28,16-21-18-27(26-25-21)17-19-8-4-2-5-9-19)20-12-14-23(15-13-20)31(29,30)22-10-6-3-7-11-22/h2-15,18,28H,16-17H2,1H3
InChIKeyBASKPUNYJAACQO-UHFFFAOYSA-N
XLogP3.61
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol (CID 118710377) is 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol is CC(O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol?
The InChIKey is BASKPUNYJAACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(28,16-21-18-27(26-25-21)17-19-8-4-2-5-9-19)20-12-14-23(15-13-20)31(29,30)22-10-6-3-7-11-22/h2-15,18,28H,16-17H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol?
2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol has a molecular weight of 433.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]-1-(1-benzyltriazol-4-yl)propan-2-ol is sourced from PubChem (CID 118710377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).