(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

C14H14BrN3O3 — CID 107044199

IUPAC(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCc1cn(C)nn1
InChIInChI=1S/C14H14BrN3O3/c1-9-5-11(15)6-10(3-4-13(19)20)14(9)21-8-12-7-18(2)17-16-12/h3-7H,8H2,1-2H3,(H,19,20)/b4-3+
InChIKeyYRAVDQNLVWSBMC-ONEGZZNKSA-N
MW352.19 g/mol
LogP2.56
Rot. Bonds5

About (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107044199) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107044199
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCc1cn(C)nn1
InChIInChI=1S/C14H14BrN3O3/c1-9-5-11(15)6-10(3-4-13(19)20)14(9)21-8-12-7-18(2)17-16-12/h3-7H,8H2,1-2H3,(H,19,20)/b4-3+
InChIKeyYRAVDQNLVWSBMC-ONEGZZNKSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962473
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044178
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (CID 107044199) is (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is Cc1cc(Br)cc(/C=C/C(=O)O)c1OCc1cn(C)nn1.
What is the InChIKey of (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is YRAVDQNLVWSBMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-9-5-11(15)6-10(3-4-13(19)20)14(9)21-8-12-7-18(2)17-16-12/h3-7H,8H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).