methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate

C20H19N5O4 — CID 43063638

IUPACmethyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(NC(=O)CCNC(=O)c3ccccc3)cc2)nn1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)17-13-25(24-23-17)16-9-7-15(8-10-16)22-18(26)11-12-21-19(27)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,27)(H,22,26)
InChIKeySHBKMCAZCJACGY-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.81
Rot. Bonds7

About methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate

methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate (PubChem CID 43063638) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate
PubChem CID43063638
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(NC(=O)CCNC(=O)c3ccccc3)cc2)nn1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)17-13-25(24-23-17)16-9-7-15(8-10-16)22-18(26)11-12-21-19(27)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,27)(H,22,26)
InChIKeySHBKMCAZCJACGY-UHFFFAOYSA-N
XLogP1.81
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
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CID 8884300
N-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]benzamide
CID 33034304
N-[3-[4-(4-methylphenoxy)anilino]-3-oxopropyl]benzamide
CID 24636986
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
N-[3-(3,5-dimethoxyanilino)-3-oxopropyl]benzamide
CID 9096644
N-[3-(4-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26213288
(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
CID 59910018
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
N-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl]benzamide
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N-[3-oxo-3-(3,4,5-trimethoxyanilino)propyl]benzamide
CID 17154620

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate (CID 43063638) is methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(NC(=O)CCNC(=O)c3ccccc3)cc2)nn1.
What is the InChIKey of methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate?
The InChIKey is SHBKMCAZCJACGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-20(28)17-13-25(24-23-17)16-9-7-15(8-10-16)22-18(26)11-12-21-19(27)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,27)(H,22,26).
What are the key properties of methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate?
methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 43063638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).