ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate

C21H22N4O3 — CID 37258916

IUPACethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-2-28-18(26)14-9-15-22-21(27)19-23-20(16-10-5-3-6-11-16)25(24-19)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14-15H2,1H3,(H,22,27)
InChIKeyQDHIPZYLERMLNY-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds8

About ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate

ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate (PubChem CID 37258916) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
PubChem CID37258916
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-2-28-18(26)14-9-15-22-21(27)19-23-20(16-10-5-3-6-11-16)25(24-19)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14-15H2,1H3,(H,22,27)
InChIKeyQDHIPZYLERMLNY-UHFFFAOYSA-N
XLogP3.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 52718659
1-(3-methylphenyl)-5-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 50745472
5-(3-methoxyphenyl)-1-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 17052437
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 46636610
ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 112794499
N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 17052442
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
ethyl 4-(1H-indazole-3-carbonylamino)butanoate
CID 60637293
N-(2-ethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4851911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate (CID 37258916) is ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate?
The InChIKey is QDHIPZYLERMLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-18(26)14-9-15-22-21(27)19-23-20(16-10-5-3-6-11-16)25(24-19)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14-15H2,1H3,(H,22,27).
What are the key properties of ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate?
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate has a molecular weight of 378.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 37258916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).