N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide

C21H23N5O2 — CID 50991199

IUPACN-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
SMILESO=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C21H23N5O2/c27-21(23-28)19-9-5-17(6-10-19)14-26-15-20(22-24-26)18-7-3-16(4-8-18)13-25-11-1-2-12-25/h3-10,15,28H,1-2,11-14H2,(H,23,27)
InChIKeyMTAWGBVDXCFYOF-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.71
Rot. Bonds6

About N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide

N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide (PubChem CID 50991199) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
PubChem CID50991199
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
SMILESO=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C21H23N5O2/c27-21(23-28)19-9-5-17(6-10-19)14-26-15-20(22-24-26)18-7-3-16(4-8-18)13-25-11-1-2-12-25/h3-10,15,28H,1-2,11-14H2,(H,23,27)
InChIKeyMTAWGBVDXCFYOF-UHFFFAOYSA-N
XLogP2.71
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide (CID 50991199) is N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide is O=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1.
What is the InChIKey of N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide?
The InChIKey is MTAWGBVDXCFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(23-28)19-9-5-17(6-10-19)14-26-15-20(22-24-26)18-7-3-16(4-8-18)13-25-11-1-2-12-25/h3-10,15,28H,1-2,11-14H2,(H,23,27).
What are the key properties of N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide?
N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide has a molecular weight of 377.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 50991199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).