3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole

C22H16FN3O2S — CID 1237274

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)c1
InChIInChI=1S/C22H16FN3O2S/c23-17-6-4-5-16(12-17)21-24-25-22(26(21)18-7-2-1-3-8-18)29-13-15-9-10-19-20(11-15)28-14-27-19/h1-12H,13-14H2
InChIKeyMVZBOPUDQUWPGH-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.09
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 1237274) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID1237274
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)c1
InChIInChI=1S/C22H16FN3O2S/c23-17-6-4-5-16(12-17)21-24-25-22(26(21)18-7-2-1-3-8-18)29-13-15-9-10-19-20(11-15)28-14-27-19/h1-12H,13-14H2
InChIKeyMVZBOPUDQUWPGH-UHFFFAOYSA-N
XLogP5.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

SecinH3
CID 1029232
3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
3-(1,3-Benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
CID 2947484
3-[[5-(1,3-Benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2998558
5-{[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 16013219
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
3-[(3,4-Dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 342439
{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1217495

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (CID 1237274) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is Fc1cccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is MVZBOPUDQUWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-17-6-4-5-16(12-17)21-24-25-22(26(21)18-7-2-1-3-8-18)29-13-15-9-10-19-20(11-15)28-14-27-19/h1-12H,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 405.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1237274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).