1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea

C28H32N6O — CID 86305973

IUPAC1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea
SMILESO=C(NCCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C28H32N6O/c35-28(31-26-17-9-8-16-25(26)23-13-6-5-7-14-23)30-19-10-3-1-2-4-11-20-34-22-27(32-33-34)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H2,30,31,35)
InChIKeyAVMWWZXTZQYQMD-UHFFFAOYSA-N
MW468.61 g/mol
LogP6.17
Rot. Bonds12

About 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea

1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea (PubChem CID 86305973) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea.

Molecular Properties

Compound Name1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea
PubChem CID86305973
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea
SMILESO=C(NCCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C28H32N6O/c35-28(31-26-17-9-8-16-25(26)23-13-6-5-7-14-23)30-19-10-3-1-2-4-11-20-34-22-27(32-33-34)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H2,30,31,35)
InChIKeyAVMWWZXTZQYQMD-UHFFFAOYSA-N
XLogP6.17
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.17
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-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea?
The IUPAC name of 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea (CID 86305973) is 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea.
What is the SMILES notation for 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea?
The canonical SMILES for 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea is O=C(NCCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea?
The InChIKey is AVMWWZXTZQYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c35-28(31-26-17-9-8-16-25(26)23-13-6-5-7-14-23)30-19-10-3-1-2-4-11-20-34-22-27(32-33-34)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H2,30,31,35).
What are the key properties of 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea?
1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea has a molecular weight of 468.61 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-3-[8-(4-pyridin-3-yltriazol-1-yl)octyl]urea is sourced from PubChem (CID 86305973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).