[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

C25H21ClN4O4 — CID 166320632

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2)c1
InChIInChI=1S/C25H21ClN4O4/c1-16-22(28-29-30(16)20-12-6-10-18(26)14-20)25(32)34-23(17-8-4-3-5-9-17)24(31)27-19-11-7-13-21(15-19)33-2/h3-15,23H,1-2H3,(H,27,31)
InChIKeyPJYFDYAPCCQIJS-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.77
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 166320632) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID166320632
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2)c1
InChIInChI=1S/C25H21ClN4O4/c1-16-22(28-29-30(16)20-12-6-10-18(26)14-20)25(32)34-23(17-8-4-3-5-9-17)24(31)27-19-11-7-13-21(15-19)33-2/h3-15,23H,1-2H3,(H,27,31)
InChIKeyPJYFDYAPCCQIJS-UHFFFAOYSA-N
XLogP4.77
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
5-amino-1-(3-chlorophenyl)-N-(3-methoxyphenyl)triazole-4-carboxamide
CID 17015748
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
CID 4802517
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535111
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 166320632) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is COc1cccc(NC(=O)C(OC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PJYFDYAPCCQIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-16-22(28-29-30(16)20-12-6-10-18(26)14-20)25(32)34-23(17-8-4-3-5-9-17)24(31)27-19-11-7-13-21(15-19)33-2/h3-15,23H,1-2H3,(H,27,31).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 166320632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).