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

C26H33N9O — CID 155514364

IUPAC2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCN(C)Cc1cn(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)nn1
InChIInChI=1S/C26H33N9O/c1-33(2)18-22-19-35(32-29-22)25-13-7-6-12-23(25)26(36)28-15-8-4-3-5-9-16-34-20-24(30-31-34)21-11-10-14-27-17-21/h6-7,10-14,17,19-20H,3-5,8-9,15-16,18H2,1-2H3,(H,28,36)
InChIKeyLWWFFIWBIHPLNW-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.36
Rot. Bonds13

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

2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 155514364) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID155514364
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCN(C)Cc1cn(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)nn1
InChIInChI=1S/C26H33N9O/c1-33(2)18-22-19-35(32-29-22)25-13-7-6-12-23(25)26(36)28-15-8-4-3-5-9-16-34-20-24(30-31-34)21-11-10-14-27-17-21/h6-7,10-14,17,19-20H,3-5,8-9,15-16,18H2,1-2H3,(H,28,36)
InChIKeyLWWFFIWBIHPLNW-UHFFFAOYSA-N
XLogP3.36
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The IUPAC name of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 155514364) is 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is CN(C)Cc1cn(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)nn1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The InChIKey is LWWFFIWBIHPLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-33(2)18-22-19-35(32-29-22)25-13-7-6-12-23(25)26(36)28-15-8-4-3-5-9-16-34-20-24(30-31-34)21-11-10-14-27-17-21/h6-7,10-14,17,19-20H,3-5,8-9,15-16,18H2,1-2H3,(H,28,36).
What are the key properties of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 487.61 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 155514364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).