3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H20BrN3OS — CID 34566133

IUPAC3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H20BrN3OS/c1-3-11-24-19(13-15-7-5-4-6-8-15)22-23-20(24)26-14-16-9-10-18(25-2)17(21)12-16/h3-10,12H,1,11,13-14H2,2H3
InChIKeyQDWOKDYVYYIVGH-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.12
Rot. Bonds8

About 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 34566133) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID34566133
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H20BrN3OS/c1-3-11-24-19(13-15-7-5-4-6-8-15)22-23-20(24)26-14-16-9-10-18(25-2)17(21)12-16/h3-10,12H,1,11,13-14H2,2H3
InChIKeyQDWOKDYVYYIVGH-UHFFFAOYSA-N
XLogP5.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 8990517
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112843184
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 7868962
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 34566133) is 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(Cc2ccccc2)nnc1SCc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is QDWOKDYVYYIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-3-11-24-19(13-15-7-5-4-6-8-15)22-23-20(24)26-14-16-9-10-18(25-2)17(21)12-16/h3-10,12H,1,11,13-14H2,2H3.
What are the key properties of 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 430.37 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 34566133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).