methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate

C16H18ClN3O5 — CID 139094898

IUPACmethyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)N(C)C(C(C)=O)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O5/c1-10(21)14-18-20(12-7-5-11(17)6-8-12)16(19(14)2,15(23)25-4)9-13(22)24-3/h5-8H,9H2,1-4H3/t16-/m0/s1
InChIKeyDQBQBMMWIUUAQU-INIZCTEOSA-N
MW367.79 g/mol
LogP1.43
Rot. Bonds5

About methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate

methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 139094898) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate
PubChem CID139094898
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Namemethyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)N(C)C(C(C)=O)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O5/c1-10(21)14-18-20(12-7-5-11(17)6-8-12)16(19(14)2,15(23)25-4)9-13(22)24-3/h5-8H,9H2,1-4H3/t16-/m0/s1
InChIKeyDQBQBMMWIUUAQU-INIZCTEOSA-N
XLogP1.43
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate
CID 27059603
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CID 122579158
dimethyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605125
methyl 3-(4-chlorophenyl)selanylpropanoate
CID 71600478
methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842803
methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate
CID 40591786
methyl 3-[1-(4-chlorophenyl)-2,5-dioxoimidazol-4-yl]propanoate
CID 175322634
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605145
2-O-ethyl 7-O-methyl (5S)-4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669943
methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
CID 3601684
N-[3-acetyl-8-tert-butyl-1-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]benzamide
CID 10917636
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4073531

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate (CID 139094898) is methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)C[C@]1(C(=O)OC)N(C)C(C(C)=O)=NN1c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DQBQBMMWIUUAQU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-10(21)14-18-20(12-7-5-11(17)6-8-12)16(19(14)2,15(23)25-4)9-13(22)24-3/h5-8H,9H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate?
methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 367.79 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 139094898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).