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

C22H17F6N5OS — CID 57475322

IUPAC4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H17F6N5OS/c1-2-32-19(17-12-29-33(18(17)21(23,24)25)15-6-4-3-5-7-15)30-31-20(32)35-13-14-8-10-16(11-9-14)34-22(26,27)28/h3-12H,2,13H2,1H3
InChIKeyHZGSVZSAEVNTCU-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.36
Rot. Bonds7

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

4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475322) has the molecular formula C22H17F6N5OS and a molecular weight of 513.47 g/mol. Its IUPAC name is 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475322
Molecular FormulaC22H17F6N5OS
Molecular Weight513.47 g/mol
Exact Mass513.11
IUPAC Name4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H17F6N5OS/c1-2-32-19(17-12-29-33(18(17)21(23,24)25)15-6-4-3-5-7-15)30-31-20(32)35-13-14-8-10-16(11-9-14)34-22(26,27)28/h3-12H,2,13H2,1H3
InChIKeyHZGSVZSAEVNTCU-UHFFFAOYSA-N
XLogP6.36
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475322) is 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is HZGSVZSAEVNTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5OS/c1-2-32-19(17-12-29-33(18(17)21(23,24)25)15-6-4-3-5-7-15)30-31-20(32)35-13-14-8-10-16(11-9-14)34-22(26,27)28/h3-12H,2,13H2,1H3.
What are the key properties of 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 513.47 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).