3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C25H24FN3O4S — CID 151543930

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3F)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24FN3O4S/c1-30-19-11-9-18(10-12-19)29-24(17-13-21(31-2)23(33-4)22(14-17)32-3)27-28-25(29)34-15-16-7-5-6-8-20(16)26/h5-14H,15H2,1-4H3
InChIKeyPZBAWJBMHPJCNH-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.40
Rot. Bonds9

About 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 151543930) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID151543930
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3F)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24FN3O4S/c1-30-19-11-9-18(10-12-19)29-24(17-13-21(31-2)23(33-4)22(14-17)32-3)27-28-25(29)34-15-16-7-5-6-8-20(16)26/h5-14H,15H2,1-4H3
InChIKeyPZBAWJBMHPJCNH-UHFFFAOYSA-N
XLogP5.40
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150520201
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799351
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
4-(4-chlorophenyl)-3-[(2,3-dichlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151850921
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134136410
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 151543930) is 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3ccccc3F)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is PZBAWJBMHPJCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-30-19-11-9-18(10-12-19)29-24(17-13-21(31-2)23(33-4)22(14-17)32-3)27-28-25(29)34-15-16-7-5-6-8-20(16)26/h5-14H,15H2,1-4H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 481.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 151543930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).