2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H11Cl2N3O2S — CID 794139

IUPAC2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h2-4,6H,1,5,7H2,(H,19,20)
InChIKeyMCNRFGROPNGFLL-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.61
Rot. Bonds6

About 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 794139) has the molecular formula C13H11Cl2N3O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID794139
Molecular FormulaC13H11Cl2N3O2S
Molecular Weight344.22 g/mol
Exact Mass342.99
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h2-4,6H,1,5,7H2,(H,19,20)
InChIKeyMCNRFGROPNGFLL-UHFFFAOYSA-N
XLogP3.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 794139) is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MCNRFGROPNGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h2-4,6H,1,5,7H2,(H,19,20).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 344.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 794139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).