3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine

C27H27N7 — CID 86306022

IUPAC3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C27H27N7/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22/h3-7,10-16,19-21H,1-2,8-9,17-18H2
InChIKeyZGYVHNQHQDXTSC-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.53
Rot. Bonds10

About 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine

3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine (PubChem CID 86306022) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
PubChem CID86306022
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C27H27N7/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22/h3-7,10-16,19-21H,1-2,8-9,17-18H2
InChIKeyZGYVHNQHQDXTSC-UHFFFAOYSA-N
XLogP5.53
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.53
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-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine (CID 86306022) is 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1.
What is the InChIKey of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine?
The InChIKey is ZGYVHNQHQDXTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22/h3-7,10-16,19-21H,1-2,8-9,17-18H2.
What are the key properties of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine?
3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine has a molecular weight of 449.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86306022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).