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

C19H13ClFN3S2 — CID 171342447

IUPAC4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClFN3S2/c20-14-5-9-16(10-6-14)24-18(17-2-1-11-25-17)22-23-19(24)26-12-13-3-7-15(21)8-4-13/h1-11H,12H2
InChIKeyZKFAYVVTTIQICE-UHFFFAOYSA-N
MW401.92 g/mol
LogP6.08
Rot. Bonds5

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

4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 171342447) has the molecular formula C19H13ClFN3S2 and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID171342447
Molecular FormulaC19H13ClFN3S2
Molecular Weight401.92 g/mol
Exact Mass401.02
IUPAC Name4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClFN3S2/c20-14-5-9-16(10-6-14)24-18(17-2-1-11-25-17)22-23-19(24)26-12-13-3-7-15(21)8-4-13/h1-11H,12H2
InChIKeyZKFAYVVTTIQICE-UHFFFAOYSA-N
XLogP6.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 171342447) is 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ZKFAYVVTTIQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3S2/c20-14-5-9-16(10-6-14)24-18(17-2-1-11-25-17)22-23-19(24)26-12-13-3-7-15(21)8-4-13/h1-11H,12H2.
What are the key properties of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 401.92 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 171342447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).