methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C24H20FN3O2S — CID 42798706

IUPACmethyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(-c2ccccc2F)n1-c1ccccc1C
InChIInChI=1S/C24H20FN3O2S/c1-16-9-3-8-14-21(16)28-22(19-12-6-7-13-20(19)25)26-27-24(28)31-15-17-10-4-5-11-18(17)23(29)30-2/h3-14H,15H2,1-2H3
InChIKeyUGTIVXCZWKZPBI-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.46
Rot. Bonds6

About methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 42798706) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID42798706
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Namemethyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(-c2ccccc2F)n1-c1ccccc1C
InChIInChI=1S/C24H20FN3O2S/c1-16-9-3-8-14-21(16)28-22(19-12-6-7-13-20(19)25)26-27-24(28)31-15-17-10-4-5-11-18(17)23(29)30-2/h3-14H,15H2,1-2H3
InChIKeyUGTIVXCZWKZPBI-UHFFFAOYSA-N
XLogP5.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83289494
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 27942630
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 42798706) is methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1nnc(-c2ccccc2F)n1-c1ccccc1C.
What is the InChIKey of methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is UGTIVXCZWKZPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-16-9-3-8-14-21(16)28-22(19-12-6-7-13-20(19)25)26-27-24(28)31-15-17-10-4-5-11-18(17)23(29)30-2/h3-14H,15H2,1-2H3.
What are the key properties of methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 433.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 42798706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).