[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C24H18Cl2N4O3 — CID 2458718

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H18Cl2N4O3/c1-15(23(31)27-19-13-17(25)12-18(26)14-19)33-24(32)21-28-22(16-8-4-2-5-9-16)30(29-21)20-10-6-3-7-11-20/h2-15H,1H3,(H,27,31)/t15-/m1/s1
InChIKeyYHHHQTCELCROTQ-OAHLLOKOSA-N
MW481.34 g/mol
LogP5.43
Rot. Bonds6

About [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2458718) has the molecular formula C24H18Cl2N4O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID2458718
Molecular FormulaC24H18Cl2N4O3
Molecular Weight481.34 g/mol
Exact Mass480.08
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H18Cl2N4O3/c1-15(23(31)27-19-13-17(25)12-18(26)14-19)33-24(32)21-28-22(16-8-4-2-5-9-16)30(29-21)20-10-6-3-7-11-20/h2-15H,1H3,(H,27,31)/t15-/m1/s1
InChIKeyYHHHQTCELCROTQ-OAHLLOKOSA-N
XLogP5.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 43014773
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987393
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46794980
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4559061
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25347081
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987395
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2458718) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is C[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is YHHHQTCELCROTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3/c1-15(23(31)27-19-13-17(25)12-18(26)14-19)33-24(32)21-28-22(16-8-4-2-5-9-16)30(29-21)20-10-6-3-7-11-20/h2-15H,1H3,(H,27,31)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 481.34 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).