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

C22H20F3N5S — CID 2768231

IUPAC4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N5S/c1-3-29-20(27-28-21(29)31-14-16-11-9-15(2)10-12-16)18-13-26-30(19(18)22(23,24)25)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3
InChIKeyAOSMUGPYCRQJDB-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.77
Rot. Bonds6

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

4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (PubChem CID 2768231) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
PubChem CID2768231
Molecular FormulaC22H20F3N5S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N5S/c1-3-29-20(27-28-21(29)31-14-16-11-9-15(2)10-12-16)18-13-26-30(19(18)22(23,24)25)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3
InChIKeyAOSMUGPYCRQJDB-UHFFFAOYSA-N
XLogP5.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (CID 2768231) is 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The InChIKey is AOSMUGPYCRQJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-3-29-20(27-28-21(29)31-14-16-11-9-15(2)10-12-16)18-13-26-30(19(18)22(23,24)25)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3.
What are the key properties of 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole has a molecular weight of 443.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-methylphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is sourced from PubChem (CID 2768231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).