2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone

C20H21FN4O4S — CID 162649468

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3F)n2N)cc(OC)c1OC
InChIInChI=1S/C20H21FN4O4S/c1-11-5-6-13(14(21)7-11)15(26)10-30-20-24-23-19(25(20)22)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9H,10,22H2,1-4H3
InChIKeyLPUOQBFAFLHRFS-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.11
Rot. Bonds8

About 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone (PubChem CID 162649468) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone
PubChem CID162649468
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3F)n2N)cc(OC)c1OC
InChIInChI=1S/C20H21FN4O4S/c1-11-5-6-13(14(21)7-11)15(26)10-30-20-24-23-19(25(20)22)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9H,10,22H2,1-4H3
InChIKeyLPUOQBFAFLHRFS-UHFFFAOYSA-N
XLogP3.11
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163
6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24948182
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 127048456
6-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4351757
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone
CID 70694508
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145980835
6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 162666216
2-[[4-Amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 163408982
4-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzoic acid
CID 1163958

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone (CID 162649468) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3F)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone?
The InChIKey is LPUOQBFAFLHRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-11-5-6-13(14(21)7-11)15(26)10-30-20-24-23-19(25(20)22)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9H,10,22H2,1-4H3.
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone has a molecular weight of 432.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 162649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).