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

C23H18ClN3O2S — CID 56666776

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-18-9-6-16(7-10-18)15-30-23-26-25-22(27(23)19-4-2-1-3-5-19)17-8-11-20-21(14-17)29-13-12-28-20/h1-11,14H,12-13,15H2
InChIKeyLRSQYJAVNJLVMF-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.65
Rot. Bonds5

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

3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (PubChem CID 56666776) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
PubChem CID56666776
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-18-9-6-16(7-10-18)15-30-23-26-25-22(27(23)19-4-2-1-3-5-19)17-8-11-20-21(14-17)29-13-12-28-20/h1-11,14H,12-13,15H2
InChIKeyLRSQYJAVNJLVMF-UHFFFAOYSA-N
XLogP5.65
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
3-[(2-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670208
3-[(3-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56659884
3-[(3-Bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56663344
3-[(4-Bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56666768
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 56666774
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 56666775
3-[(2,4-Difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670209
3-[(2-Bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56673730
3-Benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56677036

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (CID 56666776) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is LRSQYJAVNJLVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-18-9-6-16(7-10-18)15-30-23-26-25-22(27(23)19-4-2-1-3-5-19)17-8-11-20-21(14-17)29-13-12-28-20/h1-11,14H,12-13,15H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 435.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56666776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).