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

C18H19N3S — CID 5222901

IUPAC4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-3-21-17(16-10-5-4-6-11-16)19-20-18(21)22-13-15-9-7-8-14(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyLEQUEJFLXTZREZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.57
Rot. Bonds5

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

4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 5222901) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID5222901
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-3-21-17(16-10-5-4-6-11-16)19-20-18(21)22-13-15-9-7-8-14(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyLEQUEJFLXTZREZ-UHFFFAOYSA-N
XLogP4.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 5222901) is 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1.
What is the InChIKey of 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is LEQUEJFLXTZREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-3-21-17(16-10-5-4-6-11-16)19-20-18(21)22-13-15-9-7-8-14(2)12-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 5222901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).