4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one

C16H21N3O3S — CID 51223278

IUPAC4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(O)CSc2nncn2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-12(20)3-4-13-5-7-15(8-6-13)22-9-14(21)10-23-16-18-17-11-19(16)2/h5-8,11,14,21H,3-4,9-10H2,1-2H3
InChIKeyZHPIADKHFDRWID-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.87
Rot. Bonds9

About 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one

4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one (PubChem CID 51223278) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
PubChem CID51223278
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(O)CSc2nncn2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-12(20)3-4-13-5-7-15(8-6-13)22-9-14(21)10-23-16-18-17-11-19(16)2/h5-8,11,14,21H,3-4,9-10H2,1-2H3
InChIKeyZHPIADKHFDRWID-UHFFFAOYSA-N
XLogP1.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40553895
[(2R)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-dipropylazanium
CID 2093135
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one
CID 25331684

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one (CID 51223278) is 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(O)CSc2nncn2C)cc1.
What is the InChIKey of 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one?
The InChIKey is ZHPIADKHFDRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(20)3-4-13-5-7-15(8-6-13)22-9-14(21)10-23-16-18-17-11-19(16)2/h5-8,11,14,21H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one?
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one has a molecular weight of 335.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one is sourced from PubChem (CID 51223278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).