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

C19H25N3O4S — CID 30035813

IUPACethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CSc2nnc(C3CC3)n2CC)cc1
InChIInChI=1S/C19H25N3O4S/c1-3-22-17(13-5-6-13)20-21-19(22)27-12-15(23)11-26-16-9-7-14(8-10-16)18(24)25-4-2/h7-10,13,15,23H,3-6,11-12H2,1-2H3/t15-/m1/s1
InChIKeyVGTPQRDEUIGAKC-OAHLLOKOSA-N
MW391.49 g/mol
LogP2.88
Rot. Bonds10

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

ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate (PubChem CID 30035813) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
PubChem CID30035813
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CSc2nnc(C3CC3)n2CC)cc1
InChIInChI=1S/C19H25N3O4S/c1-3-22-17(13-5-6-13)20-21-19(22)27-12-15(23)11-26-16-9-7-14(8-10-16)18(24)25-4-2/h7-10,13,15,23H,3-6,11-12H2,1-2H3/t15-/m1/s1
InChIKeyVGTPQRDEUIGAKC-OAHLLOKOSA-N
XLogP2.88
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30009390
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 24579753
4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410154
N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55598366
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51222913
(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
CID 39972938
1-[4-[3-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55409940
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate (CID 30035813) is ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CSc2nnc(C3CC3)n2CC)cc1.
What is the InChIKey of ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
The InChIKey is VGTPQRDEUIGAKC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-22-17(13-5-6-13)20-21-19(22)27-12-15(23)11-26-16-9-7-14(8-10-16)18(24)25-4-2/h7-10,13,15,23H,3-6,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate?
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate has a molecular weight of 391.49 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 30035813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).