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

C21H17F4N5S — CID 2768229

IUPAC4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17F4N5S/c1-2-29-19(27-28-20(29)31-13-14-8-10-15(22)11-9-14)17-12-26-30(18(17)21(23,24)25)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3
InChIKeyKVGKKAKGVURXRD-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.60
Rot. Bonds6

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

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (PubChem CID 2768229) has the molecular formula C21H17F4N5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
PubChem CID2768229
Molecular FormulaC21H17F4N5S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17F4N5S/c1-2-29-19(27-28-20(29)31-13-14-8-10-15(22)11-9-14)17-12-26-30(18(17)21(23,24)25)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3
InChIKeyKVGKKAKGVURXRD-UHFFFAOYSA-N
XLogP5.60
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.60
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-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (CID 2768229) is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The InChIKey is KVGKKAKGVURXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5S/c1-2-29-19(27-28-20(29)31-13-14-8-10-15(22)11-9-14)17-12-26-30(18(17)21(23,24)25)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3.
What are the key properties of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole has a molecular weight of 447.46 g/mol, XLogP of 5.60, 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-fluorophenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is sourced from PubChem (CID 2768229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).