1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene

C33H24N10 — CID 164669285

IUPAC1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene
SMILESC1=CC2(c3cn(-c4ccccc4)nn3)C=CC3(c4cn(-c5ccccc5)nn4)C=CC1(c1cn(-c4ccccc4)nn1)N23
InChIInChI=1S/C33H24N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-24H
InChIKeyBWFMQHBNLYFTRI-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.43
Rot. Bonds6

About 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene

1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene (PubChem CID 164669285) has the molecular formula C33H24N10 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene.

Molecular Properties

Compound Name1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene
PubChem CID164669285
Molecular FormulaC33H24N10
Molecular Weight560.63 g/mol
Exact Mass560.22
IUPAC Name1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene
SMILESC1=CC2(c3cn(-c4ccccc4)nn3)C=CC3(c4cn(-c5ccccc5)nn4)C=CC1(c1cn(-c4ccccc4)nn1)N23
InChIInChI=1S/C33H24N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-24H
InChIKeyBWFMQHBNLYFTRI-UHFFFAOYSA-N
XLogP4.43
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The IUPAC name of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene (CID 164669285) is 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene.
What is the SMILES notation for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The canonical SMILES for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene is C1=CC2(c3cn(-c4ccccc4)nn3)C=CC3(c4cn(-c5ccccc5)nn4)C=CC1(c1cn(-c4ccccc4)nn1)N23.
What is the InChIKey of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The InChIKey is BWFMQHBNLYFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-24H.
What are the key properties of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene?
1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene has a molecular weight of 560.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene is sourced from PubChem (CID 164669285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).