3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine

C28H29N7 — CID 86306023

IUPAC3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C28H29N7/c1(2-9-18-34-21-27(30-32-34)24-14-11-17-29-20-24)3-10-19-35-22-28(31-33-35)26-16-8-7-15-25(26)23-12-5-4-6-13-23/h4-8,11-17,20-22H,1-3,9-10,18-19H2
InChIKeyGWXTYKSSKFUQSP-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.92
Rot. Bonds11

About 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine

3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine (PubChem CID 86306023) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
PubChem CID86306023
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC Name3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C28H29N7/c1(2-9-18-34-21-27(30-32-34)24-14-11-17-29-20-24)3-10-19-35-22-28(31-33-35)26-16-8-7-15-25(26)23-12-5-4-6-13-23/h4-8,11-17,20-22H,1-3,9-10,18-19H2
InChIKeyGWXTYKSSKFUQSP-UHFFFAOYSA-N
XLogP5.92
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
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 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine (CID 86306023) is 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1.
What is the InChIKey of 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine?
The InChIKey is GWXTYKSSKFUQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1(2-9-18-34-21-27(30-32-34)24-14-11-17-29-20-24)3-10-19-35-22-28(31-33-35)26-16-8-7-15-25(26)23-12-5-4-6-13-23/h4-8,11-17,20-22H,1-3,9-10,18-19H2.
What are the key properties of 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine?
3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine has a molecular weight of 463.59 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[7-[4-(2-phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86306023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).