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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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).