1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H24FN3O5S — CID 134136410

IUPAC1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C26H24FN3O5S/c1-32-20-11-9-19(10-12-20)30-25(17-13-22(33-2)24(35-4)23(14-17)34-3)28-29-26(30)36-15-21(31)16-5-7-18(27)8-6-16/h5-14H,15H2,1-4H3
InChIKeyCBKJPGNPOPGXDX-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.08
Rot. Bonds10

About 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 134136410) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID134136410
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C26H24FN3O5S/c1-32-20-11-9-19(10-12-20)30-25(17-13-22(33-2)24(35-4)23(14-17)34-3)28-29-26(30)36-15-21(31)16-5-7-18(27)8-6-16/h5-14H,15H2,1-4H3
InChIKeyCBKJPGNPOPGXDX-UHFFFAOYSA-N
XLogP5.08
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 10365085
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2130725
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164
3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 134136410) is 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CBKJPGNPOPGXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-32-20-11-9-19(10-12-20)30-25(17-13-22(33-2)24(35-4)23(14-17)34-3)28-29-26(30)36-15-21(31)16-5-7-18(27)8-6-16/h5-14H,15H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 509.56 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 134136410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).