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

C27H26N4O3 — CID 2606608

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O3/c1-20(2)30(18-21-12-6-3-7-13-21)24(32)19-34-27(33)25-28-26(22-14-8-4-9-15-22)31(29-25)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3
InChIKeyQWWVNMDTPJKQFV-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.53
Rot. Bonds8

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

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2606608) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID2606608
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O3/c1-20(2)30(18-21-12-6-3-7-13-21)24(32)19-34-27(33)25-28-26(22-14-8-4-9-15-22)31(29-25)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3
InChIKeyQWWVNMDTPJKQFV-UHFFFAOYSA-N
XLogP4.53
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607178
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2479006
[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-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 9118822
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511
(2-morpholin-4-yl-2-oxoethyl) 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2103687
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2606608) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is QWWVNMDTPJKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-20(2)30(18-21-12-6-3-7-13-21)24(32)19-34-27(33)25-28-26(22-14-8-4-9-15-22)31(29-25)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2606608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).