N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide

C23H26N8O — CID 155517553

IUPACN-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C23H26N8O/c32-23(20-11-5-4-10-19(20)21-16-26-29-27-21)25-13-6-2-1-3-7-14-31-17-22(28-30-31)18-9-8-12-24-15-18/h4-5,8-12,15-17H,1-3,6-7,13-14H2,(H,25,32)(H,26,27,29)
InChIKeyARLUKNRNWYNZQU-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.51
Rot. Bonds11

About N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide

N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide (PubChem CID 155517553) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide
PubChem CID155517553
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C23H26N8O/c32-23(20-11-5-4-10-19(20)21-16-26-29-27-21)25-13-6-2-1-3-7-14-31-17-22(28-30-31)18-9-8-12-24-15-18/h4-5,8-12,15-17H,1-3,6-7,13-14H2,(H,25,32)(H,26,27,29)
InChIKeyARLUKNRNWYNZQU-UHFFFAOYSA-N
XLogP3.51
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide?
The IUPAC name of N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide (CID 155517553) is N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide.
What is the SMILES notation for N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide?
The canonical SMILES for N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide is O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cn[nH]n1.
What is the InChIKey of N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide?
The InChIKey is ARLUKNRNWYNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c32-23(20-11-5-4-10-19(20)21-16-26-29-27-21)25-13-6-2-1-3-7-14-31-17-22(28-30-31)18-9-8-12-24-15-18/h4-5,8-12,15-17H,1-3,6-7,13-14H2,(H,25,32)(H,26,27,29).
What are the key properties of N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide?
N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide has a molecular weight of 430.52 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 155517553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).