propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate

C21H22N4O3 — CID 51256987

IUPACpropan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-15(2)28-20(26)12-19(16-6-4-3-5-7-16)24-21(27)17-8-10-18(11-9-17)25-14-22-13-23-25/h3-11,13-15,19H,12H2,1-2H3,(H,24,27)
InChIKeyWISVSEPRURRMJZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.08
Rot. Bonds7

About propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate

propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate (PubChem CID 51256987) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
PubChem CID51256987
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namepropan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-15(2)28-20(26)12-19(16-6-4-3-5-7-16)24-21(27)17-8-10-18(11-9-17)25-14-22-13-23-25/h3-11,13-15,19H,12H2,1-2H3,(H,24,27)
InChIKeyWISVSEPRURRMJZ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 46637677
N-[3-oxo-1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]propyl]benzamide
CID 55561337
propan-2-yl 3-(4-methoxyphenyl)-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 24516785
propan-2-yl 3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-phenylpropanoate
CID 112803711
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
N-[2-(diethylamino)-2-phenylethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 18167141
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
N-[1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 16602955
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 110004658

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate (CID 51256987) is propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate?
The InChIKey is WISVSEPRURRMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(2)28-20(26)12-19(16-6-4-3-5-7-16)24-21(27)17-8-10-18(11-9-17)25-14-22-13-23-25/h3-11,13-15,19H,12H2,1-2H3,(H,24,27).
What are the key properties of propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate?
propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate has a molecular weight of 378.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 51256987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).