1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea

C26H28N6O — CID 86305922

IUPAC1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H28N6O/c33-26(29-24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-32-20-25(30-31-32)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H2,28,29,33)
InChIKeyXEXUOVUFNQRADN-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.39
Rot. Bonds10

About 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea

1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea (PubChem CID 86305922) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea.

Molecular Properties

Compound Name1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea
PubChem CID86305922
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H28N6O/c33-26(29-24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-32-20-25(30-31-32)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H2,28,29,33)
InChIKeyXEXUOVUFNQRADN-UHFFFAOYSA-N
XLogP5.39
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea?
The IUPAC name of 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea (CID 86305922) is 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea.
What is the SMILES notation for 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea?
The canonical SMILES for 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea is O=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea?
The InChIKey is XEXUOVUFNQRADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c33-26(29-24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-32-20-25(30-31-32)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H2,28,29,33).
What are the key properties of 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea?
1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea has a molecular weight of 440.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-3-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]urea is sourced from PubChem (CID 86305922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).