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

C13H11BrN3O4S- — CID 54725599

IUPAC2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc(Br)c1[O-]
InChIInChI=1S/C13H12BrN3O4S/c1-6-15-13(17-16-6)22-10(12(19)20)5-7-3-8(14)11(18)9(4-7)21-2/h3-5,18H,1-2H3,(H,19,20)(H,15,16,17)/p-1/b10-5+
InChIKeyULBWTQCWZBBKSQ-BJMVGYQFSA-M
MW385.22 g/mol
LogP2.18
Rot. Bonds5

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

2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate (PubChem CID 54725599) has the molecular formula C13H11BrN3O4S- and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
PubChem CID54725599
Molecular FormulaC13H11BrN3O4S-
Molecular Weight385.22 g/mol
Exact Mass383.97
IUPAC Name2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc(Br)c1[O-]
InChIInChI=1S/C13H12BrN3O4S/c1-6-15-13(17-16-6)22-10(12(19)20)5-7-3-8(14)11(18)9(4-7)21-2/h3-5,18H,1-2H3,(H,19,20)(H,15,16,17)/p-1/b10-5+
InChIKeyULBWTQCWZBBKSQ-BJMVGYQFSA-M
XLogP2.18
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 52.18
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 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The IUPAC name of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate (CID 54725599) is 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate.
What is the SMILES notation for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The canonical SMILES for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate is COc1cc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc(Br)c1[O-].
What is the InChIKey of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The InChIKey is ULBWTQCWZBBKSQ-BJMVGYQFSA-M. The full InChI is InChI=1S/C13H12BrN3O4S/c1-6-15-13(17-16-6)22-10(12(19)20)5-7-3-8(14)11(18)9(4-7)21-2/h3-5,18H,1-2H3,(H,19,20)(H,15,16,17)/p-1/b10-5+.
What are the key properties of 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate has a molecular weight of 385.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate is sourced from PubChem (CID 54725599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).