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

C24H20F3N3OS — CID 42798509

IUPAC3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20F3N3OS/c1-16-11-13-18(14-12-16)30-22(19-8-4-6-10-21(19)31-2)28-29-23(30)32-15-17-7-3-5-9-20(17)24(25,26)27/h3-14H,15H2,1-2H3
InChIKeyAIQRMQPZCZASFB-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.56
Rot. Bonds6

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

3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 42798509) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID42798509
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20F3N3OS/c1-16-11-13-18(14-12-16)30-22(19-8-4-6-10-21(19)31-2)28-29-23(30)32-15-17-7-3-5-9-20(17)24(25,26)27/h3-14H,15H2,1-2H3
InChIKeyAIQRMQPZCZASFB-UHFFFAOYSA-N
XLogP6.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782426
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
5-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36769717
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
2-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46690946

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 42798509) is 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is COc1ccccc1-c1nnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is AIQRMQPZCZASFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-16-11-13-18(14-12-16)30-22(19-8-4-6-10-21(19)31-2)28-29-23(30)32-15-17-7-3-5-9-20(17)24(25,26)27/h3-14H,15H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 455.51 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42798509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).