(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C13H12BrN3O3S — CID 1399261

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C(/Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C13H12BrN3O3S/c1-7-15-13(17-16-7)21-11(12(18)19)6-8-5-9(14)3-4-10(8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17)/b11-6+
InChIKeyXHXWWQMJGIUOCU-IZZDOVSWSA-N
MW370.23 g/mol
LogP3.10
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 1399261) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID1399261
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C(/Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C13H12BrN3O3S/c1-7-15-13(17-16-7)21-11(12(18)19)6-8-5-9(14)3-4-10(8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17)/b11-6+
InChIKeyXHXWWQMJGIUOCU-IZZDOVSWSA-N
XLogP3.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.10
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 (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 1399261) is (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is COc1ccc(Br)cc1/C=C(/Sc1n[nH]c(C)n1)C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is XHXWWQMJGIUOCU-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-7-15-13(17-16-7)21-11(12(18)19)6-8-5-9(14)3-4-10(8)20-2/h3-6H,1-2H3,(H,18,19)(H,15,16,17)/b11-6+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 370.23 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 1399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).