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

C22H17ClFN3S — CID 42799424

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H17ClFN3S/c1-15-5-4-7-19(13-15)27-21(16-9-11-18(24)12-10-16)25-26-22(27)28-14-17-6-2-3-8-20(17)23/h2-13H,14H2,1H3
InChIKeyZEQBVIXZLHCAGT-UHFFFAOYSA-N
MW409.92 g/mol
LogP6.33
Rot. Bonds5

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

3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 42799424) has the molecular formula C22H17ClFN3S and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID42799424
Molecular FormulaC22H17ClFN3S
Molecular Weight409.92 g/mol
Exact Mass409.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H17ClFN3S/c1-15-5-4-7-19(13-15)27-21(16-9-11-18(24)12-10-16)25-26-22(27)28-14-17-6-2-3-8-20(17)23/h2-13H,14H2,1H3
InChIKeyZEQBVIXZLHCAGT-UHFFFAOYSA-N
XLogP6.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole (CID 42799424) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is ZEQBVIXZLHCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3S/c1-15-5-4-7-19(13-15)27-21(16-9-11-18(24)12-10-16)25-26-22(27)28-14-17-6-2-3-8-20(17)23/h2-13H,14H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 409.92 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).