3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C23H20FN3S — CID 7124095

IUPAC3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C23H20FN3S/c1-17-8-5-6-13-21(17)27-22(15-18-9-3-2-4-10-18)25-26-23(27)28-16-19-11-7-12-20(24)14-19/h2-14H,15-16H2,1H3
InChIKeyWWUGBEVCAIQVSK-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.60
Rot. Bonds6

About 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 7124095) has the molecular formula C23H20FN3S and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID7124095
Molecular FormulaC23H20FN3S
Molecular Weight389.50 g/mol
Exact Mass389.14
IUPAC Name3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C23H20FN3S/c1-17-8-5-6-13-21(17)27-22(15-18-9-3-2-4-10-18)25-26-23(27)28-16-19-11-7-12-20(24)14-19/h2-14H,15-16H2,1H3
InChIKeyWWUGBEVCAIQVSK-UHFFFAOYSA-N
XLogP5.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 7124095) is 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1cccc(F)c1.
What is the InChIKey of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is WWUGBEVCAIQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3S/c1-17-8-5-6-13-21(17)27-22(15-18-9-3-2-4-10-18)25-26-23(27)28-16-19-11-7-12-20(24)14-19/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 389.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7124095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).