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

C19H18F3N3O2S — CID 57475272

IUPAC4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-3-25-17(14-7-9-15(26-2)10-8-14)23-24-18(25)28-12-13-5-4-6-16(11-13)27-19(20,21)22/h4-11H,3,12H2,1-2H3
InChIKeyNCBBFMBQKVBQMZ-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.16
Rot. Bonds7

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

4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475272) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475272
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-3-25-17(14-7-9-15(26-2)10-8-14)23-24-18(25)28-12-13-5-4-6-16(11-13)27-19(20,21)22/h4-11H,3,12H2,1-2H3
InChIKeyNCBBFMBQKVBQMZ-UHFFFAOYSA-N
XLogP5.16
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19732592
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
4-[4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
CID 57456496
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17307613
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
CID 2768227
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475272) is 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(OC(F)(F)F)c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is NCBBFMBQKVBQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-3-25-17(14-7-9-15(26-2)10-8-14)23-24-18(25)28-12-13-5-4-6-16(11-13)27-19(20,21)22/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 409.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).