methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate

C21H22N4O3 — CID 156597768

IUPACmethyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CCCNC(=O)c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyQMYOQFBUONREGT-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds7

About methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate

methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate (PubChem CID 156597768) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate
PubChem CID156597768
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CCCNC(=O)c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyQMYOQFBUONREGT-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate (CID 156597768) is methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(CCCNC(=O)c3ccc(C)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate?
The InChIKey is QMYOQFBUONREGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-5-7-16(8-6-15)20(26)22-13-3-4-18-14-25(24-23-18)19-11-9-17(10-12-19)21(27)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate?
methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate is sourced from PubChem (CID 156597768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).