4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate

C15H15ClN3O4S- — CID 54715494

IUPAC4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate
SMILESCCCc1nc(S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)O)n[nH]1
InChIInChI=1S/C15H16ClN3O4S/c1-3-4-12-17-15(19-18-12)24-11(14(21)22)7-8-5-9(16)13(20)10(6-8)23-2/h5-7,20H,3-4H2,1-2H3,(H,21,22)(H,17,18,19)/p-1/b11-7+
InChIKeyOBASGPSBKJZVGU-YRNVUSSQSA-M
MW368.82 g/mol
LogP2.71
Rot. Bonds7

About 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate

4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate (PubChem CID 54715494) has the molecular formula C15H15ClN3O4S- and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate
PubChem CID54715494
Molecular FormulaC15H15ClN3O4S-
Molecular Weight368.82 g/mol
Exact Mass368.05
IUPAC Name4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate
SMILESCCCc1nc(S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)O)n[nH]1
InChIInChI=1S/C15H16ClN3O4S/c1-3-4-12-17-15(19-18-12)24-11(14(21)22)7-8-5-9(16)13(20)10(6-8)23-2/h5-7,20H,3-4H2,1-2H3,(H,21,22)(H,17,18,19)/p-1/b11-7+
InChIKeyOBASGPSBKJZVGU-YRNVUSSQSA-M
XLogP2.71
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate?
The IUPAC name of 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate (CID 54715494) is 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate.
What is the SMILES notation for 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate?
The canonical SMILES for 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate is CCCc1nc(S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)O)n[nH]1.
What is the InChIKey of 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate?
The InChIKey is OBASGPSBKJZVGU-YRNVUSSQSA-M. The full InChI is InChI=1S/C15H16ClN3O4S/c1-3-4-12-17-15(19-18-12)24-11(14(21)22)7-8-5-9(16)13(20)10(6-8)23-2/h5-7,20H,3-4H2,1-2H3,(H,21,22)(H,17,18,19)/p-1/b11-7+.
What are the key properties of 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate?
4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate has a molecular weight of 368.82 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate is sourced from PubChem (CID 54715494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).