3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

C22H18FN3OS — CID 7841206

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1F
InChIInChI=1S/C22H18FN3OS/c1-27-20-13-12-16(14-19(20)23)15-28-22-25-24-21(17-8-4-2-5-9-17)26(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3
InChIKeyLBEIFBHHWBFLEV-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.37
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 7841206) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID7841206
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1F
InChIInChI=1S/C22H18FN3OS/c1-27-20-13-12-16(14-19(20)23)15-28-22-25-24-21(17-8-4-2-5-9-17)26(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3
InChIKeyLBEIFBHHWBFLEV-UHFFFAOYSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112776974
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 7841206) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is LBEIFBHHWBFLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-27-20-13-12-16(14-19(20)23)15-28-22-25-24-21(17-8-4-2-5-9-17)26(22)18-10-6-3-7-11-18/h2-14H,15H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 391.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 7841206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).