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

C24H21BrFN3O3S — CID 150520201

IUPAC4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3ccccc3F)n2-c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21BrFN3O3S/c1-30-20-12-16(13-21(31-2)22(20)32-3)23-27-28-24(29(23)18-10-8-17(25)9-11-18)33-14-15-6-4-5-7-19(15)26/h4-13H,14H2,1-3H3
InChIKeyIBQYQSXIAAKWGS-UHFFFAOYSA-N
MW530.42 g/mol
LogP6.15
Rot. Bonds8

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

4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 150520201) has the molecular formula C24H21BrFN3O3S and a molecular weight of 530.42 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID150520201
Molecular FormulaC24H21BrFN3O3S
Molecular Weight530.42 g/mol
Exact Mass529.05
IUPAC Name4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCc3ccccc3F)n2-c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21BrFN3O3S/c1-30-20-12-16(13-21(31-2)22(20)32-3)23-27-28-24(29(23)18-10-8-17(25)9-11-18)33-14-15-6-4-5-7-19(15)26/h4-13H,14H2,1-3H3
InChIKeyIBQYQSXIAAKWGS-UHFFFAOYSA-N
XLogP6.15
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
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
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
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-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703858
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
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 150520201) is 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-c2nnc(SCc3ccccc3F)n2-c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is IBQYQSXIAAKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O3S/c1-30-20-12-16(13-21(31-2)22(20)32-3)23-27-28-24(29(23)18-10-8-17(25)9-11-18)33-14-15-6-4-5-7-19(15)26/h4-13H,14H2,1-3H3.
What are the key properties of 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 530.42 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 150520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).