2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate

C13H11ClN3O3S- — CID 54715499

IUPAC2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
SMILESCCc1nc(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)O)n[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-2-11-15-13(17-16-11)21-10(12(19)20)6-7-5-8(14)3-4-9(7)18/h3-6,18H,2H2,1H3,(H,19,20)(H,15,16,17)/p-1/b10-6-
InChIKeyWYISAUDHTGEKCX-POHAHGRESA-M
MW324.77 g/mol
LogP2.31
Rot. Bonds5

About 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate

2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate (PubChem CID 54715499) has the molecular formula C13H11ClN3O3S- and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate.

Molecular Properties

Compound Name2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
PubChem CID54715499
Molecular FormulaC13H11ClN3O3S-
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
SMILESCCc1nc(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)O)n[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-2-11-15-13(17-16-11)21-10(12(19)20)6-7-5-8(14)3-4-9(7)18/h3-6,18H,2H2,1H3,(H,19,20)(H,15,16,17)/p-1/b10-6-
InChIKeyWYISAUDHTGEKCX-POHAHGRESA-M
XLogP2.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate?
The IUPAC name of 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate (CID 54715499) is 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate.
What is the SMILES notation for 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate?
The canonical SMILES for 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate is CCc1nc(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)O)n[nH]1.
What is the InChIKey of 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate?
The InChIKey is WYISAUDHTGEKCX-POHAHGRESA-M. The full InChI is InChI=1S/C13H12ClN3O3S/c1-2-11-15-13(17-16-11)21-10(12(19)20)6-7-5-8(14)3-4-9(7)18/h3-6,18H,2H2,1H3,(H,19,20)(H,15,16,17)/p-1/b10-6-.
What are the key properties of 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate?
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate has a molecular weight of 324.77 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate is sourced from PubChem (CID 54715499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).