[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C28H26N4O4 — CID 46607178

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C2CC2)cc1
InChIInChI=1S/C28H26N4O4/c1-35-24-16-12-20(13-17-24)18-31(22-14-15-22)25(33)19-36-28(34)26-29-27(21-8-4-2-5-9-21)32(30-26)23-10-6-3-7-11-23/h2-13,16-17,22H,14-15,18-19H2,1H3
InChIKeyIDGNJNPYTLUBOJ-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.29
Rot. Bonds9

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 46607178) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID46607178
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C2CC2)cc1
InChIInChI=1S/C28H26N4O4/c1-35-24-16-12-20(13-17-24)18-31(22-14-15-22)25(33)19-36-28(34)26-29-27(21-8-4-2-5-9-21)32(30-26)23-10-6-3-7-11-23/h2-13,16-17,22H,14-15,18-19H2,1H3
InChIKeyIDGNJNPYTLUBOJ-UHFFFAOYSA-N
XLogP4.29
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18201367
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 55401274
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2479006
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16619989
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
2-(4-benzoylphenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 9202236
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 55326103

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 46607178) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is COc1ccc(CN(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IDGNJNPYTLUBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-35-24-16-12-20(13-17-24)18-31(22-14-15-22)25(33)19-36-28(34)26-29-27(21-8-4-2-5-9-21)32(30-26)23-10-6-3-7-11-23/h2-13,16-17,22H,14-15,18-19H2,1H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).