N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

C24H28BrN5O4 — CID 24881466

IUPACN-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIInChI=1S/C24H28BrN5O4/c25-19-9-5-8-18(13-19)22(31)16-30-21(15-26-29-30)17-7-6-10-20(14-17)27-23(32)11-3-1-2-4-12-24(33)28-34/h5-10,13-15,22,31,34H,1-4,11-12,16H2,(H,27,32)(H,28,33)
InChIKeyNXGMKXAFBYEHBZ-UHFFFAOYSA-N
MW530.42 g/mol
LogP4.23
Rot. Bonds12

About N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 24881466) has the molecular formula C24H28BrN5O4 and a molecular weight of 530.42 g/mol. Its IUPAC name is N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID24881466
Molecular FormulaC24H28BrN5O4
Molecular Weight530.42 g/mol
Exact Mass529.13
IUPAC NameN-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIInChI=1S/C24H28BrN5O4/c25-19-9-5-8-18(13-19)22(31)16-30-21(15-26-29-30)17-7-6-10-20(14-17)27-23(32)11-3-1-2-4-12-24(33)28-34/h5-10,13-15,22,31,34H,1-4,11-12,16H2,(H,27,32)(H,28,33)
InChIKeyNXGMKXAFBYEHBZ-UHFFFAOYSA-N
XLogP4.23
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Triazole Ligand, 6d
CID 24881329
Triazole Ligand, 12d
CID 24881333
Triazole Ligand, 10d
CID 24881406
N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46180763
N-o-bromophenyl-1-[(R)-2-hydroxy-2-phenylethyl]-1H-1,2,3-triazole-4-carboxamide
CID 96352014
N-(2-bromophenyl)-1-(2-hydroxy-2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 71791915
N'-hydroxy-N-[3-[1-[4-(hydroxymethyl)phenyl]triazol-4-yl]phenyl]octanediamide
CID 46180762
N-(2-bromophenyl)-1-[(2S)-2-hydroxy-2-phenylethyl]triazole-4-carboxamide
CID 96352013

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 24881466) is N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO.
What is the InChIKey of N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is NXGMKXAFBYEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O4/c25-19-9-5-8-18(13-19)22(31)16-30-21(15-26-29-30)17-7-6-10-20(14-17)27-23(32)11-3-1-2-4-12-24(33)28-34/h5-10,13-15,22,31,34H,1-4,11-12,16H2,(H,27,32)(H,28,33).
What are the key properties of N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 530.42 g/mol, XLogP of 4.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 24881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).