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

C19H16BrN3O3S — CID 1382108

IUPAC3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)n[nH]1
InChIInChI=1S/C19H16BrN3O3S/c1-12-21-19(23-22-12)27-17(18(24)25)10-14-7-8-16(15(20)9-14)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyAKCSLWWVWCYHRJ-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.67
Rot. Bonds7

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

3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 1382108) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID1382108
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)n[nH]1
InChIInChI=1S/C19H16BrN3O3S/c1-12-21-19(23-22-12)27-17(18(24)25)10-14-7-8-16(15(20)9-14)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyAKCSLWWVWCYHRJ-UHFFFAOYSA-N
XLogP4.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520
(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195077
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662100
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
2-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 124548221
2-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 3881838
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195543

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 1382108) is 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(SC(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)O)n[nH]1.
What is the InChIKey of 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is AKCSLWWVWCYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-12-21-19(23-22-12)27-17(18(24)25)10-14-7-8-16(15(20)9-14)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 446.33 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 1382108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).