(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

C13H12BrN3O2 — CID 121367955

IUPAC(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(-c2ncn(/C=C(/Br)C(=O)O)n2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-3-9(2)5-10(4-8)12-15-7-17(16-12)6-11(14)13(18)19/h3-7H,1-2H3,(H,18,19)/b11-6+
InChIKeyINSQSQOPZBCPAI-IZZDOVSWSA-N
MW322.16 g/mol
LogP2.84
Rot. Bonds3

About (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 121367955) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID121367955
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(-c2ncn(/C=C(/Br)C(=O)O)n2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-3-9(2)5-10(4-8)12-15-7-17(16-12)6-11(14)13(18)19/h3-7H,1-2H3,(H,18,19)/b11-6+
InChIKeyINSQSQOPZBCPAI-IZZDOVSWSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 121367955) is (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(C)cc(-c2ncn(/C=C(/Br)C(=O)O)n2)c1.
What is the InChIKey of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is INSQSQOPZBCPAI-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-3-9(2)5-10(4-8)12-15-7-17(16-12)6-11(14)13(18)19/h3-7H,1-2H3,(H,18,19)/b11-6+.
What are the key properties of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 121367955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).