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

C17H16ClN3S — CID 804932

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-21-16(14-6-4-3-5-7-14)19-20-17(21)22-12-13-8-10-15(18)11-9-13/h3-11H,2,12H2,1H3
InChIKeyHCGWTECXVMDAQX-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.91
Rot. Bonds5

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

3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (PubChem CID 804932) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
PubChem CID804932
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-21-16(14-6-4-3-5-7-14)19-20-17(21)22-12-13-8-10-15(18)11-9-13/h3-11H,2,12H2,1H3
InChIKeyHCGWTECXVMDAQX-UHFFFAOYSA-N
XLogP4.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (CID 804932) is 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The InChIKey is HCGWTECXVMDAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-2-21-16(14-6-4-3-5-7-14)19-20-17(21)22-12-13-8-10-15(18)11-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 804932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).