3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C21H23N5O2 — CID 123453089

IUPAC3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN(C)Cc1ccc(-c2cn(Cc3cccc(C=CC(=O)NO)c3)nn2)cc1
InChIInChI=1S/C21H23N5O2/c1-25(2)13-17-6-9-19(10-7-17)20-15-26(24-22-20)14-18-5-3-4-16(12-18)8-11-21(27)23-28/h3-12,15,28H,13-14H2,1-2H3,(H,23,27)
InChIKeyYUQXCVFYLLZBAA-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.57
Rot. Bonds7

About 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 123453089) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID123453089
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCN(C)Cc1ccc(-c2cn(Cc3cccc(C=CC(=O)NO)c3)nn2)cc1
InChIInChI=1S/C21H23N5O2/c1-25(2)13-17-6-9-19(10-7-17)20-15-26(24-22-20)14-18-5-3-4-16(12-18)8-11-21(27)23-28/h3-12,15,28H,13-14H2,1-2H3,(H,23,27)
InChIKeyYUQXCVFYLLZBAA-UHFFFAOYSA-N
XLogP2.57
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 166314774
4-[[4-[4-(dimethylamino)phenyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 87527968
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
3-[3-[(dimethylamino)methyl]phenyl]-N,N-dimethylprop-2-enamide
CID 69456517
(E)-N-hydroxy-3-[3-[[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]phenyl]prop-2-enamide
CID 139377876
N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
CID 102040109
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[2-[(3-fluorophenyl)methyl]indazol-5-yl]-N-hydroxyprop-2-enamide
CID 170647947
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 123453089) is 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is CN(C)Cc1ccc(-c2cn(Cc3cccc(C=CC(=O)NO)c3)nn2)cc1.
What is the InChIKey of 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is YUQXCVFYLLZBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25(2)13-17-6-9-19(10-7-17)20-15-26(24-22-20)14-18-5-3-4-16(12-18)8-11-21(27)23-28/h3-12,15,28H,13-14H2,1-2H3,(H,23,27).
What are the key properties of 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 377.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123453089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).