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

C36H36N12O3 — CID 140937807

IUPAC2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)nn1
InChIInChI=1S/C36H36N12O3/c1-22(2)46-19-31(40-43-46)25-10-7-13-28(16-25)49-34-37-35(50-29-14-8-11-26(17-29)32-20-47(23(3)4)44-41-32)39-36(38-34)51-30-15-9-12-27(18-30)33-21-48(24(5)6)45-42-33/h7-24H,1-6H3
InChIKeyPEHVAHLBEZMQRL-UHFFFAOYSA-N
MW684.77 g/mol
LogP7.77
Rot. Bonds12

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

2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine (PubChem CID 140937807) has the molecular formula C36H36N12O3 and a molecular weight of 684.77 g/mol. Its IUPAC name is 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
PubChem CID140937807
Molecular FormulaC36H36N12O3
Molecular Weight684.77 g/mol
Exact Mass684.30
IUPAC Name2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)nn1
InChIInChI=1S/C36H36N12O3/c1-22(2)46-19-31(40-43-46)25-10-7-13-28(16-25)49-34-37-35(50-29-14-8-11-26(17-29)32-20-47(23(3)4)44-41-32)39-36(38-34)51-30-15-9-12-27(18-30)33-21-48(24(5)6)45-42-33/h7-24H,1-6H3
InChIKeyPEHVAHLBEZMQRL-UHFFFAOYSA-N
XLogP7.77
TPSA158.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 155097533
2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4-[4-(1-propan-2-yltriazol-4-yl)phenoxy]-6-[4-(1H-triazol-4-yl)phenoxy]-1,3,5-triazine
CID 155097532
4,6-dimethoxy-2-[3-(6-methoxy-2-pyridinyl)phenoxy]pyrimidine
CID 67801933
3-[1-(1-hydroxypropyl)triazol-4-yl]phenol
CID 174595388
4-(3-ethoxyphenyl)-1-[(4-propan-2-ylphenyl)methyl]triazole
CID 166349386
[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid
CID 174108613
4-(3-methoxyphenyl)-1-(3-methylphenyl)triazole
CID 20977584
3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
CID 164936251
1-(3-fluorophenyl)-4-(3-methoxyphenyl)triazole
CID 155276348
[6-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]methanol
CID 166375778
2,4-dimethoxy-6-(3-methylphenoxy)-1,3,5-triazine
CID 121014438
1-[1-(4-fluorophenyl)ethyl]-4-phenyltriazole
CID 23649624

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine (CID 140937807) is 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is CC(C)n1cc(-c2cccc(Oc3nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)nc(Oc4cccc(-c5cn(C(C)C)nn5)c4)n3)c2)nn1.
What is the InChIKey of 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The InChIKey is PEHVAHLBEZMQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N12O3/c1-22(2)46-19-31(40-43-46)25-10-7-13-28(16-25)49-34-37-35(50-29-14-8-11-26(17-29)32-20-47(23(3)4)44-41-32)39-36(38-34)51-30-15-9-12-27(18-30)33-21-48(24(5)6)45-42-33/h7-24H,1-6H3.
What are the key properties of 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine has a molecular weight of 684.77 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 140937807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).