[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate

C20H18N4O3 — CID 47009369

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H18N4O3/c25-19(23-16-8-9-16)18(14-4-2-1-3-5-14)27-20(26)15-6-10-17(11-7-15)24-13-21-12-22-24/h1-7,10-13,16,18H,8-9H2,(H,23,25)
InChIKeyCRYUMZLUBRWIMC-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.44
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 47009369) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID47009369
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H18N4O3/c25-19(23-16-8-9-16)18(14-4-2-1-3-5-14)27-20(26)15-6-10-17(11-7-15)24-13-21-12-22-24/h1-7,10-13,16,18H,8-9H2,(H,23,25)
InChIKeyCRYUMZLUBRWIMC-UHFFFAOYSA-N
XLogP2.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 26807690
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18149699
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] quinoxaline-6-carboxylate
CID 47009412
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
CID 39967455
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(tetrazol-1-yl)benzoate
CID 27719361
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 8641481
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496356
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690254

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 47009369) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate is O=C(OC(C(=O)NC1CC1)c1ccccc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is CRYUMZLUBRWIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(23-16-8-9-16)18(14-4-2-1-3-5-14)27-20(26)15-6-10-17(11-7-15)24-13-21-12-22-24/h1-7,10-13,16,18H,8-9H2,(H,23,25).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 362.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 47009369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).