(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid

C16H18N4O3 — CID 120693470

IUPAC(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cn1cc(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C16H18N4O3/c1-2-3-9-13(16(22)23)17-15(21)11-20-10-14(18-19-20)12-7-5-4-6-8-12/h2-8,10,13H,9,11H2,1H3,(H,17,21)(H,22,23)/b3-2+
InChIKeyUTQMUNHPICCAQZ-NSCUHMNNSA-N
MW314.35 g/mol
LogP1.48
Rot. Bonds7

About (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120693470) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120693470
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cn1cc(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C16H18N4O3/c1-2-3-9-13(16(22)23)17-15(21)11-20-10-14(18-19-20)12-7-5-4-6-8-12/h2-8,10,13H,9,11H2,1H3,(H,17,21)(H,22,23)/b3-2+
InChIKeyUTQMUNHPICCAQZ-NSCUHMNNSA-N
XLogP1.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
N-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)acetamide
CID 138373884
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
2-(4-phenyltriazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 163355208
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
(E)-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693785
(E)-2-[(2-imidazo[1,2-a]pyridin-2-ylacetyl)amino]hex-4-enoic acid
CID 120693374
(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid
CID 120694245
N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 70312844

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid (CID 120693470) is (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cn1cc(-c2ccccc2)nn1)C(=O)O.
What is the InChIKey of (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is UTQMUNHPICCAQZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-3-9-13(16(22)23)17-15(21)11-20-10-14(18-19-20)12-7-5-4-6-8-12/h2-8,10,13H,9,11H2,1H3,(H,17,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 314.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).