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

C24H23F3N4OS — CID 57475303

IUPAC3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C24H23F3N4OS/c1-4-30-22(19-9-11-20(12-10-19)31-16(2)5-6-17(31)3)28-29-23(30)33-15-18-7-13-21(14-8-18)32-24(25,26)27/h5-14H,4,15H2,1-3H3
InChIKeyUZYKFACDGDQGID-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.56
Rot. Bonds7

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

3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 57475303) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID57475303
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C24H23F3N4OS/c1-4-30-22(19-9-11-20(12-10-19)31-16(2)5-6-17(31)3)28-29-23(30)33-15-18-7-13-21(14-8-18)32-24(25,26)27/h5-14H,4,15H2,1-3H3
InChIKeyUZYKFACDGDQGID-UHFFFAOYSA-N
XLogP6.56
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 663191
4-ethyl-3-[(3-methoxybenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768227
N,N-diethyl-4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 662393
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
2-(2-Methoxyphenyl)-8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,8-diazaspiro[4.5]decane
CID 137637817
7-(2-Methoxyphenyl)-2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[3.4]octane
CID 137641643
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 1166017
4-[5-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 2089118
2-[[5-(4-Methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2103544

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole (CID 57475303) is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is UZYKFACDGDQGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c1-4-30-22(19-9-11-20(12-10-19)31-16(2)5-6-17(31)3)28-29-23(30)33-15-18-7-13-21(14-8-18)32-24(25,26)27/h5-14H,4,15H2,1-3H3.
What are the key properties of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole?
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 472.54 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).