1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea

C27H30N6O — CID 86305969

IUPAC1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H30N6O/c34-27(30-25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-33-21-26(31-32-33)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H2,29,30,34)
InChIKeyIHBZXPZNIONQDG-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.78
Rot. Bonds11

About 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea

1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea (PubChem CID 86305969) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea.

Molecular Properties

Compound Name1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea
PubChem CID86305969
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H30N6O/c34-27(30-25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-33-21-26(31-32-33)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H2,29,30,34)
InChIKeyIHBZXPZNIONQDG-UHFFFAOYSA-N
XLogP5.78
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.78
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-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea?
The IUPAC name of 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea (CID 86305969) is 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea.
What is the SMILES notation for 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea?
The canonical SMILES for 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea is O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea?
The InChIKey is IHBZXPZNIONQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c34-27(30-25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-33-21-26(31-32-33)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H2,29,30,34).
What are the key properties of 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea?
1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea has a molecular weight of 454.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-3-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]urea is sourced from PubChem (CID 86305969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).