ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate

C17H19N3O4S — CID 137295123

IUPACethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESC=CCn1c(SC(C(C)=O)C(=O)OCC)nnc1-c1ccc(O)cc1
InChIInChI=1S/C17H19N3O4S/c1-4-10-20-15(12-6-8-13(22)9-7-12)18-19-17(20)25-14(11(3)21)16(23)24-5-2/h4,6-9,14,22H,1,5,10H2,2-3H3
InChIKeyJVSUZKCVXGIDCO-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.45
Rot. Bonds8

About ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 137295123) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID137295123
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
SMILESC=CCn1c(SC(C(C)=O)C(=O)OCC)nnc1-c1ccc(O)cc1
InChIInChI=1S/C17H19N3O4S/c1-4-10-20-15(12-6-8-13(22)9-7-12)18-19-17(20)25-14(11(3)21)16(23)24-5-2/h4,6-9,14,22H,1,5,10H2,2-3H3
InChIKeyJVSUZKCVXGIDCO-UHFFFAOYSA-N
XLogP2.45
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
methyl (2S)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 99609477
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
(2R)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8938885
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456163
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235558
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3166912
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4519276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (CID 137295123) is ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is C=CCn1c(SC(C(C)=O)C(=O)OCC)nnc1-c1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is JVSUZKCVXGIDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-10-20-15(12-6-8-13(22)9-7-12)18-19-17(20)25-14(11(3)21)16(23)24-5-2/h4,6-9,14,22H,1,5,10H2,2-3H3.
What are the key properties of ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 361.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 137295123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).