4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole

C19H18BrN3O2S — CID 31840468

IUPAC4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2cc3c(cc2Br)OCCO3)n1Cc1ccccc1
InChIInChI=1S/C19H18BrN3O2S/c1-13-21-22-19(23(13)11-14-5-3-2-4-6-14)26-12-15-9-17-18(10-16(15)20)25-8-7-24-17/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyKZMYBCPJRBDFOR-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.46
Rot. Bonds5

About 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole

4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 31840468) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID31840468
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2cc3c(cc2Br)OCCO3)n1Cc1ccccc1
InChIInChI=1S/C19H18BrN3O2S/c1-13-21-22-19(23(13)11-14-5-3-2-4-6-14)26-12-15-9-17-18(10-16(15)20)25-8-7-24-17/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyKZMYBCPJRBDFOR-UHFFFAOYSA-N
XLogP4.46
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole with MolForge

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Related Compounds

4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
CID 42983856
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 154756175
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 42986125
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 47094663
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 31840468) is 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2cc3c(cc2Br)OCCO3)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is KZMYBCPJRBDFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-13-21-22-19(23(13)11-14-5-3-2-4-6-14)26-12-15-9-17-18(10-16(15)20)25-8-7-24-17/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 432.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 31840468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).