1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C21H20BrN3O2S — CID 1327803

IUPAC1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESC=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O2S/c1-4-10-25-20(16-6-5-7-18(22)12-16)23-24-21(25)28-13-17-11-15(14(2)26)8-9-19(17)27-3/h4-9,11-12H,1,10,13H2,2-3H3
InChIKeyXZDLNZVCQOCRGD-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.40
Rot. Bonds8

About 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 1327803) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID1327803
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESC=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O2S/c1-4-10-25-20(16-6-5-7-18(22)12-16)23-24-21(25)28-13-17-11-15(14(2)26)8-9-19(17)27-3/h4-9,11-12H,1,10,13H2,2-3H3
InChIKeyXZDLNZVCQOCRGD-UHFFFAOYSA-N
XLogP5.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone 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

1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
1-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2397791
1-[4-methoxy-3-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2118211
1-[4-methoxy-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 7235212
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 38112935
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
CID 36750939
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264549
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7722235

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 1327803) is 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1cccc(Br)c1.
What is the InChIKey of 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is XZDLNZVCQOCRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-4-10-25-20(16-6-5-7-18(22)12-16)23-24-21(25)28-13-17-11-15(14(2)26)8-9-19(17)27-3/h4-9,11-12H,1,10,13H2,2-3H3.
What are the key properties of 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 458.38 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 1327803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).