[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C21H22N4O3 — CID 2606581

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-3-15(2)22-18(26)14-28-21(27)19-23-20(16-10-6-4-7-11-16)25(24-19)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyXMJSGNQBBLWNFZ-OAHLLOKOSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2606581) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID2606581
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-3-15(2)22-18(26)14-28-21(27)19-23-20(16-10-6-4-7-11-16)25(24-19)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyXMJSGNQBBLWNFZ-OAHLLOKOSA-N
XLogP3.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18078007
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 31127005
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 34655162
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 4801442
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 55326103
(2-morpholin-4-yl-2-oxoethyl) 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2103687

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2606581) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is XMJSGNQBBLWNFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-15(2)22-18(26)14-28-21(27)19-23-20(16-10-6-4-7-11-16)25(24-19)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3,(H,22,26)/t15-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2606581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).