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

C23H17F2N3O2S — CID 56680364

IUPAC3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(F)c1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H17F2N3O2S/c24-18-7-4-8-19(25)17(18)14-31-23-27-26-22(28(23)16-5-2-1-3-6-16)15-9-10-20-21(13-15)30-12-11-29-20/h1-10,13H,11-12,14H2
InChIKeyYTBDEZABIORZKS-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.28
Rot. Bonds5

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

3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (PubChem CID 56680364) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
PubChem CID56680364
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(F)c1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H17F2N3O2S/c24-18-7-4-8-19(25)17(18)14-31-23-27-26-22(28(23)16-5-2-1-3-6-16)15-9-10-20-21(13-15)30-12-11-29-20/h1-10,13H,11-12,14H2
InChIKeyYTBDEZABIORZKS-UHFFFAOYSA-N
XLogP5.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3406576
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (CID 56680364) is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is Fc1cccc(F)c1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is YTBDEZABIORZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-18-7-4-8-19(25)17(18)14-31-23-27-26-22(28(23)16-5-2-1-3-6-16)15-9-10-20-21(13-15)30-12-11-29-20/h1-10,13H,11-12,14H2.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 437.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).