4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

C22H18ClN3O3S — CID 112774226

IUPAC4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1cc2c(c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C22H18ClN3O3S/c23-18-9-16-12-27-14-29-20(16)17(10-18)13-30-22-25-24-21(19-7-4-8-28-19)26(22)11-15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyOVAGWFFPFXGBAN-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.40
Rot. Bonds6

About 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 112774226) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
PubChem CID112774226
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1cc2c(c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C22H18ClN3O3S/c23-18-9-16-12-27-14-29-20(16)17(10-18)13-30-22-25-24-21(19-7-4-8-28-19)26(22)11-15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyOVAGWFFPFXGBAN-UHFFFAOYSA-N
XLogP5.40
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole with MolForge

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Related Compounds

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 7413735
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
4-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 4821489
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
CID 29385581
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (CID 112774226) is 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is Clc1cc2c(c(CSc3nnc(-c4ccco4)n3Cc3ccccc3)c1)OCOC2.
What is the InChIKey of 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is OVAGWFFPFXGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-18-9-16-12-27-14-29-20(16)17(10-18)13-30-22-25-24-21(19-7-4-8-28-19)26(22)11-15-5-2-1-3-6-15/h1-10H,11-14H2.
What are the key properties of 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 439.92 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 112774226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).