3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

C24H21F2N3O3S — CID 42799351

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(F)cc3F)nnc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H21F2N3O3S/c1-30-19-9-7-18(8-10-19)29-23(15-5-11-21(31-2)22(12-15)32-3)27-28-24(29)33-14-16-4-6-17(25)13-20(16)26/h4-13H,14H2,1-3H3
InChIKeyZVXKIVBUUVHEJL-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.53
Rot. Bonds8

About 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 42799351) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID42799351
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(F)cc3F)nnc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H21F2N3O3S/c1-30-19-9-7-18(8-10-19)29-23(15-5-11-21(31-2)22(12-15)32-3)27-28-24(29)33-14-16-4-6-17(25)13-20(16)26/h4-13H,14H2,1-3H3
InChIKeyZVXKIVBUUVHEJL-UHFFFAOYSA-N
XLogP5.53
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150520201

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (CID 42799351) is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3ccc(F)cc3F)nnc2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is ZVXKIVBUUVHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-30-19-9-7-18(8-10-19)29-23(15-5-11-21(31-2)22(12-15)32-3)27-28-24(29)33-14-16-4-6-17(25)13-20(16)26/h4-13H,14H2,1-3H3.
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 469.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).