[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C25H21ClN4O4 — CID 40987393

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O4/c1-16(24(31)27-20-15-18(26)13-14-21(20)33-2)34-25(32)22-28-23(17-9-5-3-6-10-17)30(29-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyVCMHUNVPECEEMV-INIZCTEOSA-N
MW476.92 g/mol
LogP4.78
Rot. Bonds7

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 40987393) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID40987393
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O4/c1-16(24(31)27-20-15-18(26)13-14-21(20)33-2)34-25(32)22-28-23(17-9-5-3-6-10-17)30(29-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyVCMHUNVPECEEMV-INIZCTEOSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2458718
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 43014773
N-(2-methoxy-5-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799422
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 40987393) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is VCMHUNVPECEEMV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-16(24(31)27-20-15-18(26)13-14-21(20)33-2)34-25(32)22-28-23(17-9-5-3-6-10-17)30(29-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 40987393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).