2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine

C37H37N11O3 — CID 156661284

IUPAC2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cnc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)c1
InChIInChI=1S/C37H37N11O3/c1-23(2)46-19-32(38-22-46)26-10-7-13-29(16-26)49-35-39-36(50-30-14-8-11-27(17-30)33-20-47(24(3)4)44-42-33)41-37(40-35)51-31-15-9-12-28(18-31)34-21-48(25(5)6)45-43-34/h7-25H,1-6H3
InChIKeyDGJNINZWRHOBTG-UHFFFAOYSA-N
MW683.78 g/mol
LogP8.37
Rot. Bonds12

About 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine

2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine (PubChem CID 156661284) has the molecular formula C37H37N11O3 and a molecular weight of 683.78 g/mol. Its IUPAC name is 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
PubChem CID156661284
Molecular FormulaC37H37N11O3
Molecular Weight683.78 g/mol
Exact Mass683.31
IUPAC Name2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cnc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)c1
InChIInChI=1S/C37H37N11O3/c1-23(2)46-19-32(38-22-46)26-10-7-13-29(16-26)49-35-39-36(50-30-14-8-11-27(17-30)33-20-47(24(3)4)44-42-33)41-37(40-35)51-31-15-9-12-28(18-31)34-21-48(25(5)6)45-43-34/h7-25H,1-6H3
InChIKeyDGJNINZWRHOBTG-UHFFFAOYSA-N
XLogP8.37
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine (CID 156661284) is 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is CC(C)n1cnc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)c1.
What is the InChIKey of 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The InChIKey is DGJNINZWRHOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N11O3/c1-23(2)46-19-32(38-22-46)26-10-7-13-29(16-26)49-35-39-36(50-30-14-8-11-27(17-30)33-20-47(24(3)4)44-42-33)41-37(40-35)51-31-15-9-12-28(18-31)34-21-48(25(5)6)45-43-34/h7-25H,1-6H3.
What are the key properties of 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine has a molecular weight of 683.78 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-propan-2-ylimidazol-4-yl)phenoxy]-4,6-bis[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 156661284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).