4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole

C21H16FN3S — CID 22019235

IUPAC4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3S/c1-26-21-24-23-20(25(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyORLSEGKDKRDNES-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.46
Rot. Bonds4

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

4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 22019235) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID22019235
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H16FN3S/c1-26-21-24-23-20(25(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyORLSEGKDKRDNES-UHFFFAOYSA-N
XLogP5.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 22019235) is 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole is CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is ORLSEGKDKRDNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c1-26-21-24-23-20(25(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 361.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-methylsulfanyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 22019235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).