[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H14Cl2N4O2S — CID 7725838

IUPAC[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)O[C@@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-3-6-22-15(12-5-4-11(17)7-13(12)18)20-21-16(22)25-9-14(23)24-10(2)8-19/h3-5,7,10H,1,6,9H2,2H3/t10-/m0/s1
InChIKeyHWRCTMNLBXLCBW-JTQLQIEISA-N
MW397.29 g/mol
LogP3.99
Rot. Bonds7

About [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7725838) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7725838
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)O[C@@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O2S/c1-3-6-22-15(12-5-4-11(17)7-13(12)18)20-21-16(22)25-9-14(23)24-10(2)8-19/h3-5,7,10H,1,6,9H2,2H3/t10-/m0/s1
InChIKeyHWRCTMNLBXLCBW-JTQLQIEISA-N
XLogP3.99
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725822
[(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725835
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7725629
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7725680
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21378454
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 4786260
1-(4-bromophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21378499
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 21378459
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21378471
N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378468
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17301314
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378492

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7725838) is [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(SCC(=O)O[C@@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HWRCTMNLBXLCBW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-3-6-22-15(12-5-4-11(17)7-13(12)18)20-21-16(22)25-9-14(23)24-10(2)8-19/h3-5,7,10H,1,6,9H2,2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 397.29 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7725838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).