(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate

C17H17N3O3S2 — CID 97316366

IUPAC(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOc1ccc(OC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O3S2/c1-3-22-12-6-8-13(9-7-12)23-16(21)11(2)20-15(18-19-17(20)24)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,24)/t11-/m0/s1
InChIKeyVWCZDRAEEXAISB-NSHDSACASA-N
MW375.48 g/mol
LogP4.23
Rot. Bonds6

About (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate

(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 97316366) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID97316366
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOc1ccc(OC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O3S2/c1-3-22-12-6-8-13(9-7-12)23-16(21)11(2)20-15(18-19-17(20)24)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,24)/t11-/m0/s1
InChIKeyVWCZDRAEEXAISB-NSHDSACASA-N
XLogP4.23
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049739
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate (CID 97316366) is (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate is CCOc1ccc(OC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is VWCZDRAEEXAISB-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-3-22-12-6-8-13(9-7-12)23-16(21)11(2)20-15(18-19-17(20)24)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,24)/t11-/m0/s1.
What are the key properties of (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 375.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 97316366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).