5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide

C18H26N4O2 — CID 51351505

IUPAC5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide
SMILESCCCCCCc1cn(-c2ccc(O)c(C(=O)NCCC)c2)nn1
InChIInChI=1S/C18H26N4O2/c1-3-5-6-7-8-14-13-22(21-20-14)15-9-10-17(23)16(12-15)18(24)19-11-4-2/h9-10,12-13,23H,3-8,11H2,1-2H3,(H,19,24)
InChIKeyYAHYDCPLIITKEZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.24
Rot. Bonds9

About 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide

5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide (PubChem CID 51351505) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide.

Molecular Properties

Compound Name5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide
PubChem CID51351505
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide
SMILESCCCCCCc1cn(-c2ccc(O)c(C(=O)NCCC)c2)nn1
InChIInChI=1S/C18H26N4O2/c1-3-5-6-7-8-14-13-22(21-20-14)15-9-10-17(23)16(12-15)18(24)19-11-4-2/h9-10,12-13,23H,3-8,11H2,1-2H3,(H,19,24)
InChIKeyYAHYDCPLIITKEZ-UHFFFAOYSA-N
XLogP3.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide?
The IUPAC name of 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide (CID 51351505) is 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide.
What is the SMILES notation for 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide?
The canonical SMILES for 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide is CCCCCCc1cn(-c2ccc(O)c(C(=O)NCCC)c2)nn1.
What is the InChIKey of 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide?
The InChIKey is YAHYDCPLIITKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-5-6-7-8-14-13-22(21-20-14)15-9-10-17(23)16(12-15)18(24)19-11-4-2/h9-10,12-13,23H,3-8,11H2,1-2H3,(H,19,24).
What are the key properties of 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide?
5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide has a molecular weight of 330.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexyltriazol-1-yl)-2-hydroxy-N-propylbenzamide is sourced from PubChem (CID 51351505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).