ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate

C18H25N3O5S — CID 30009390

IUPACethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCCCCn1c(SC[C@H](O)COc2ccc(C(=O)OCC)cc2)n[nH]c1=O
InChIInChI=1S/C18H25N3O5S/c1-3-5-10-21-17(24)19-20-18(21)27-12-14(22)11-26-15-8-6-13(7-9-15)16(23)25-4-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyZNCSNUCIAPHFHX-CQSZACIVSA-N
MW395.48 g/mol
LogP2.08
Rot. Bonds11

About ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate

ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate (PubChem CID 30009390) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
PubChem CID30009390
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCCCCn1c(SC[C@H](O)COc2ccc(C(=O)OCC)cc2)n[nH]c1=O
InChIInChI=1S/C18H25N3O5S/c1-3-5-10-21-17(24)19-20-18(21)27-12-14(22)11-26-15-8-6-13(7-9-15)16(23)25-4-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyZNCSNUCIAPHFHX-CQSZACIVSA-N
XLogP2.08
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate 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 ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate (CID 30009390) is ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate is CCCCn1c(SC[C@H](O)COc2ccc(C(=O)OCC)cc2)n[nH]c1=O.
What is the InChIKey of ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The InChIKey is ZNCSNUCIAPHFHX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-3-5-10-21-17(24)19-20-18(21)27-12-14(22)11-26-15-8-6-13(7-9-15)16(23)25-4-2/h6-9,14,22H,3-5,10-12H2,1-2H3,(H,19,24)/t14-/m1/s1.
What are the key properties of ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate has a molecular weight of 395.48 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 30009390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).