3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine

C29H31N7 — CID 86306024

IUPAC3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C29H31N7/c1(3-10-19-35-22-28(31-33-35)25-15-12-18-30-21-25)2-4-11-20-36-23-29(32-34-36)27-17-9-8-16-26(27)24-13-6-5-7-14-24/h5-9,12-18,21-23H,1-4,10-11,19-20H2
InChIKeyUFABBISXORIIDG-UHFFFAOYSA-N
MW477.62 g/mol
LogP6.31
Rot. Bonds12

About 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine

3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine (PubChem CID 86306024) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
PubChem CID86306024
Molecular FormulaC29H31N7
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC Name3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C29H31N7/c1(3-10-19-35-22-28(31-33-35)25-15-12-18-30-21-25)2-4-11-20-36-23-29(32-34-36)27-17-9-8-16-26(27)24-13-6-5-7-14-24/h5-9,12-18,21-23H,1-4,10-11,19-20H2
InChIKeyUFABBISXORIIDG-UHFFFAOYSA-N
XLogP6.31
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.31
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-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine (CID 86306024) is 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2-c2cn(CCCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1.
What is the InChIKey of 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine?
The InChIKey is UFABBISXORIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1(3-10-19-35-22-28(31-33-35)25-15-12-18-30-21-25)2-4-11-20-36-23-29(32-34-36)27-17-9-8-16-26(27)24-13-6-5-7-14-24/h5-9,12-18,21-23H,1-4,10-11,19-20H2.
What are the key properties of 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine?
3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine has a molecular weight of 477.62 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-[4-(2-phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).