N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

C24H29N5O5 — CID 46180763

IUPACN-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIInChI=1S/C24H29N5O5/c30-15-17-10-18(16-31)12-21(11-17)29-14-22(26-28-29)19-6-5-7-20(13-19)25-23(32)8-3-1-2-4-9-24(33)27-34/h5-7,10-14,30-31,34H,1-4,8-9,15-16H2,(H,25,32)(H,27,33)
InChIKeyDAFYMIICLGKZQP-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.70
Rot. Bonds12

About N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 46180763) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID46180763
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC NameN-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIInChI=1S/C24H29N5O5/c30-15-17-10-18(16-31)12-21(11-17)29-14-22(26-28-29)19-6-5-7-20(13-19)25-23(32)8-3-1-2-4-9-24(33)27-34/h5-7,10-14,30-31,34H,1-4,8-9,15-16H2,(H,25,32)(H,27,33)
InChIKeyDAFYMIICLGKZQP-UHFFFAOYSA-N
XLogP2.70
TPSA149.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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, 10a
CID 24881330
Triazole Ligand, 10c
CID 24881331
Triazole Ligand, 12d
CID 24881333
Triazole Ligand, 14c
CID 24881403
Triazole Ligand, 6c
CID 24881404
Triazole Ligand, 10d
CID 24881406
Triazole Ligand, 14d
CID 24881466
N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46180758
N'-hydroxy-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]octanediamide
CID 46180759
N-[3-[1-(3,5-difluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46180761
N'-hydroxy-N-[3-[1-[(4-hydroxyphenyl)methyl]triazol-4-yl]phenyl]octanediamide
CID 46881144

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 46180763) is N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO.
What is the InChIKey of N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is DAFYMIICLGKZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c30-15-17-10-18(16-31)12-21(11-17)29-14-22(26-28-29)19-6-5-7-20(13-19)25-23(32)8-3-1-2-4-9-24(33)27-34/h5-7,10-14,30-31,34H,1-4,8-9,15-16H2,(H,25,32)(H,27,33).
What are the key properties of N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 467.53 g/mol, XLogP of 2.70, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 46180763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).