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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Related Compounds

CID 931757
CID 931757
CID 937714
CID 937714
CID 11477018
CID 11477018
CID 11751828
CID 11751828
CID 121304705
CID 121304705
CID 121315244
CID 121315244
CID 126534740
CID 126534740
CID 933155
CID 933155
CID 933308
CID 933308
CID 2768230
CID 2768230
CID 5307605
CID 5307605
CID 936160
CID 936160

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).