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

C21H14Cl2FN3S — CID 126090844

IUPAC3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14Cl2FN3S/c22-16-7-5-14(6-8-16)20-25-26-21(27(20)18-11-9-17(24)10-12-18)28-13-15-3-1-2-4-19(15)23/h1-12H,13H2
InChIKeyCXDJSKMNSLJGRO-UHFFFAOYSA-N
MW430.34 g/mol
LogP6.67
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 126090844) has the molecular formula C21H14Cl2FN3S and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
PubChem CID126090844
Molecular FormulaC21H14Cl2FN3S
Molecular Weight430.34 g/mol
Exact Mass429.03
IUPAC Name3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14Cl2FN3S/c22-16-7-5-14(6-8-16)20-25-26-21(27(20)18-11-9-17(24)10-12-18)28-13-15-3-1-2-4-19(15)23/h1-12H,13H2
InChIKeyCXDJSKMNSLJGRO-UHFFFAOYSA-N
XLogP6.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole (CID 126090844) is 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole is Fc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is CXDJSKMNSLJGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN3S/c22-16-7-5-14(6-8-16)20-25-26-21(27(20)18-11-9-17(24)10-12-18)28-13-15-3-1-2-4-19(15)23/h1-12H,13H2.
What are the key properties of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 430.34 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 126090844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).