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

C22H20F3N5OS — CID 2768227

IUPAC4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N5OS/c1-3-29-20(27-28-21(29)32-14-15-8-7-11-17(12-15)31-2)18-13-26-30(19(18)22(23,24)25)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3
InChIKeyGMBKQEKOVWKZMS-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.47
Rot. Bonds7

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

4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (PubChem CID 2768227) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
PubChem CID2768227
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N5OS/c1-3-29-20(27-28-21(29)32-14-15-8-7-11-17(12-15)31-2)18-13-26-30(19(18)22(23,24)25)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3
InChIKeyGMBKQEKOVWKZMS-UHFFFAOYSA-N
XLogP5.47
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-(1,5-diphenylpyrazol-4-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole
CID 1477670

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (CID 2768227) is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The InChIKey is GMBKQEKOVWKZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-3-29-20(27-28-21(29)32-14-15-8-7-11-17(12-15)31-2)18-13-26-30(19(18)22(23,24)25)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3.
What are the key properties of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole has a molecular weight of 459.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is sourced from PubChem (CID 2768227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).