N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide

C22H25N5O3 — CID 46179779

IUPACN'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIInChI=1S/C22H25N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h3-5,8-12,15-16,30H,1-2,6-7,13-14H2,(H,23,28)(H,25,29)
InChIKeyNEKUMOHJPUSVPP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.72
Rot. Bonds10

About N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide

N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide (PubChem CID 46179779) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
PubChem CID46179779
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIInChI=1S/C22H25N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h3-5,8-12,15-16,30H,1-2,6-7,13-14H2,(H,23,28)(H,25,29)
InChIKeyNEKUMOHJPUSVPP-UHFFFAOYSA-N
XLogP3.72
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.72
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'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The IUPAC name of N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide (CID 46179779) is N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO.
What is the InChIKey of N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
The InChIKey is NEKUMOHJPUSVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h3-5,8-12,15-16,30H,1-2,6-7,13-14H2,(H,23,28)(H,25,29).
What are the key properties of N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide?
N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide has a molecular weight of 407.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[3-(4-phenyltriazol-1-yl)phenyl]octanediamide is sourced from PubChem (CID 46179779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).