3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole

C21H15F2N3S — CID 82017658

IUPAC3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3ccccc3)nnc2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H15F2N3S/c22-17-9-11-19(12-10-17)26-20(16-7-4-8-18(23)13-16)24-25-21(26)27-14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyQZJMXMJUKCICSN-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.50
Rot. Bonds5

About 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole

3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 82017658) has the molecular formula C21H15F2N3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
PubChem CID82017658
Molecular FormulaC21H15F2N3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3ccccc3)nnc2-c2cccc(F)c2)cc1
InChIInChI=1S/C21H15F2N3S/c22-17-9-11-19(12-10-17)26-20(16-7-4-8-18(23)13-16)24-25-21(26)27-14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyQZJMXMJUKCICSN-UHFFFAOYSA-N
XLogP5.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970844
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole (CID 82017658) is 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole is Fc1ccc(-n2c(SCc3ccccc3)nnc2-c2cccc(F)c2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is QZJMXMJUKCICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3S/c22-17-9-11-19(12-10-17)26-20(16-7-4-8-18(23)13-16)24-25-21(26)27-14-15-5-2-1-3-6-15/h1-13H,14H2.
What are the key properties of 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole?
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 379.44 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 82017658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).