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

C18H15BrClN3O2S — CID 42983856

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClN3O2S/c1-23-17(11-2-4-13(20)5-3-11)21-22-18(23)26-10-12-8-15-16(9-14(12)19)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPWSHEYOVLWZRGE-UHFFFAOYSA-N
MW452.76 g/mol
LogP4.96
Rot. Bonds4

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 42983856) has the molecular formula C18H15BrClN3O2S and a molecular weight of 452.76 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
PubChem CID42983856
Molecular FormulaC18H15BrClN3O2S
Molecular Weight452.76 g/mol
Exact Mass450.98
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClN3O2S/c1-23-17(11-2-4-13(20)5-3-11)21-22-18(23)26-10-12-8-15-16(9-14(12)19)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPWSHEYOVLWZRGE-UHFFFAOYSA-N
XLogP4.96
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.76
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 24671014
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 24557014
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole (CID 42983856) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is PWSHEYOVLWZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O2S/c1-23-17(11-2-4-13(20)5-3-11)21-22-18(23)26-10-12-8-15-16(9-14(12)19)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 452.76 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 42983856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).