3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid

C13H12BrN3O3 — CID 77098544

IUPAC3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1ncnc1COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-17-11(15-8-16-17)7-20-13-9(5-6-12(18)19)3-2-4-10(13)14/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyBWUGWXHNHMDXTO-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.25
Rot. Bonds5

About 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 77098544) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID77098544
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1ncnc1COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-17-11(15-8-16-17)7-20-13-9(5-6-12(18)19)3-2-4-10(13)14/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyBWUGWXHNHMDXTO-UHFFFAOYSA-N
XLogP2.25
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.25
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-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-[3-bromo-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]prop-2-enoic acid
CID 77075478
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid (CID 77098544) is 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid is Cn1ncnc1COc1c(Br)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is BWUGWXHNHMDXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-11(15-8-16-17)7-20-13-9(5-6-12(18)19)3-2-4-10(13)14/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).