1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone

C21H24N4O3S — CID 13295528

IUPAC1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H24N4O3S/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeyGNDQTGXGRGLRDO-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.29
Rot. Bonds10

About 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone

1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone (PubChem CID 13295528) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone
PubChem CID13295528
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone
SMILESCCCc1c(SCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H24N4O3S/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeyGNDQTGXGRGLRDO-UHFFFAOYSA-N
XLogP4.29
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone 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 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone (CID 13295528) is 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone is CCCc1c(SCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone?
The InChIKey is GNDQTGXGRGLRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-5-18-19(11-10-17(14(2)26)20(18)27)29-13-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenoxy]propylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 13295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).