methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate

C22H17FN4O3S — CID 60610067

IUPACmethyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H17FN4O3S/c1-30-22(29)18(14-6-3-2-4-7-14)24-21(28)19-25-20(17-8-5-13-31-17)27(26-19)16-11-9-15(23)10-12-16/h2-13,18H,1H3,(H,24,28)
InChIKeyOZGNGWYNPZWRIT-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate

methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate (PubChem CID 60610067) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
PubChem CID60610067
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C22H17FN4O3S/c1-30-22(29)18(14-6-3-2-4-7-14)24-21(28)19-25-20(17-8-5-13-31-17)27(26-19)16-11-9-15(23)10-12-16/h2-13,18H,1H3,(H,24,28)
InChIKeyOZGNGWYNPZWRIT-UHFFFAOYSA-N
XLogP3.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46467801
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30187349
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55503814
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate (CID 60610067) is methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is OZGNGWYNPZWRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-30-22(29)18(14-6-3-2-4-7-14)24-21(28)19-25-20(17-8-5-13-31-17)27(26-19)16-11-9-15(23)10-12-16/h2-13,18H,1H3,(H,24,28).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate?
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 436.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 60610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).