[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C26H22N4O3 — CID 2394694

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H22N4O3/c31-23(27-21-15-14-18-10-7-11-20(18)16-21)17-33-26(32)24-28-25(19-8-3-1-4-9-19)30(29-24)22-12-5-2-6-13-22/h1-6,8-9,12-16H,7,10-11,17H2,(H,27,31)
InChIKeyDBJFMNJWYMPLFO-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.22
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2394694) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID2394694
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H22N4O3/c31-23(27-21-15-14-18-10-7-11-20(18)16-21)17-33-26(32)24-28-25(19-8-3-1-4-9-19)30(29-24)22-12-5-2-6-13-22/h1-6,8-9,12-16H,7,10-11,17H2,(H,27,31)
InChIKeyDBJFMNJWYMPLFO-UHFFFAOYSA-N
XLogP4.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575963
[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 4801442
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2523541
[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-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2478486
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 18276004
N-[4-[(2-methoxyacetyl)amino]phenyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55573470
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749895
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2394694) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DBJFMNJWYMPLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c31-23(27-21-15-14-18-10-7-11-20(18)16-21)17-33-26(32)24-28-25(19-8-3-1-4-9-19)30(29-24)22-12-5-2-6-13-22/h1-6,8-9,12-16H,7,10-11,17H2,(H,27,31).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2394694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).