N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide

C23H27N5O3 — CID 24881407

IUPACN-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIInChI=1S/C23H27N5O3/c29-22(10-6-1-2-7-11-23(30)26-31)25-20-14-12-19(13-15-20)21-16-24-27-28(21)17-18-8-4-3-5-9-18/h3-5,8-9,12-16,31H,1-2,6-7,10-11,17H2,(H,25,29)(H,26,30)
InChIKeyKNYJYVXHDVYGRE-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.78
Rot. Bonds11

About N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide

N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide (PubChem CID 24881407) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide
PubChem CID24881407
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIInChI=1S/C23H27N5O3/c29-22(10-6-1-2-7-11-23(30)26-31)25-20-14-12-19(13-15-20)21-16-24-27-28(21)17-18-8-4-3-5-9-18/h3-5,8-9,12-16,31H,1-2,6-7,10-11,17H2,(H,25,29)(H,26,30)
InChIKeyKNYJYVXHDVYGRE-UHFFFAOYSA-N
XLogP3.78
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide (CID 24881407) is N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO.
What is the InChIKey of N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide?
The InChIKey is KNYJYVXHDVYGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c29-22(10-6-1-2-7-11-23(30)26-31)25-20-14-12-19(13-15-20)21-16-24-27-28(21)17-18-8-4-3-5-9-18/h3-5,8-9,12-16,31H,1-2,6-7,10-11,17H2,(H,25,29)(H,26,30).
What are the key properties of N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide?
N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide has a molecular weight of 421.50 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 24881407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).