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

C23H20FN3S — CID 2040860

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H20FN3S/c1-16-9-11-21(12-10-16)27-22(19-7-3-5-17(2)13-19)25-26-23(27)28-15-18-6-4-8-20(24)14-18/h3-14H,15H2,1-2H3
InChIKeyGZWVBFPHOVPPAZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.98
Rot. Bonds5

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

3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 2040860) has the molecular formula C23H20FN3S and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID2040860
Molecular FormulaC23H20FN3S
Molecular Weight389.50 g/mol
Exact Mass389.14
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H20FN3S/c1-16-9-11-21(12-10-16)27-22(19-7-3-5-17(2)13-19)25-26-23(27)28-15-18-6-4-8-20(24)14-18/h3-14H,15H2,1-2H3
InChIKeyGZWVBFPHOVPPAZ-UHFFFAOYSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
3-(4-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137640451
3-(2-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573420
CID 142573438
CID 142573438
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2194086
3-[[4-(2,4-Dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2481226
4,5-diphenyl-4H-1,2,4-triazol-3-yl (1E)-2-oxo-N-phenylpropanehydrazonothioate
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 2040860) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is GZWVBFPHOVPPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3S/c1-16-9-11-21(12-10-16)27-22(19-7-3-5-17(2)13-19)25-26-23(27)28-15-18-6-4-8-20(24)14-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 389.50 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2040860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).