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

C34H32N12O3 — CID 155097532

IUPAC2-[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
SMILESCC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5c[nH]nn5)cc4)nc(Oc4ccc(-c5cn(C(C)(C)C)nn5)cc4)n3)cc2)nn1
InChIInChI=1S/C34H32N12O3/c1-21(2)45-19-29(40-43-45)23-8-14-26(15-9-23)48-32-36-31(47-25-12-6-22(7-13-25)28-18-35-42-39-28)37-33(38-32)49-27-16-10-24(11-17-27)30-20-46(44-41-30)34(3,4)5/h6-21H,1-5H3,(H,35,39,42)
InChIKeyYVUAXBDTZDDDCI-UHFFFAOYSA-N
MW656.71 g/mol
LogP6.89
Rot. Bonds10

About 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

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 (PubChem CID 155097532) has the molecular formula C34H32N12O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155097532
Molecular FormulaC34H32N12O3
Molecular Weight656.71 g/mol
Exact Mass656.27
IUPAC Name2-[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
SMILESCC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5c[nH]nn5)cc4)nc(Oc4ccc(-c5cn(C(C)(C)C)nn5)cc4)n3)cc2)nn1
InChIInChI=1S/C34H32N12O3/c1-21(2)45-19-29(40-43-45)23-8-14-26(15-9-23)48-32-36-31(47-25-12-6-22(7-13-25)28-18-35-42-39-28)37-33(38-32)49-27-16-10-24(11-17-27)30-20-46(44-41-30)34(3,4)5/h6-21H,1-5H3,(H,35,39,42)
InChIKeyYVUAXBDTZDDDCI-UHFFFAOYSA-N
XLogP6.89
TPSA169.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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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
2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 140937807
2-[(1-tert-butyltriazol-4-yl)methoxy]-4,6-bis[(1-propan-2-yltriazol-4-yl)methoxy]-1,3,5-triazine
CID 140937815
4-(1-tert-butyltriazol-4-yl)benzoic acid
CID 149429914
2,2-difluoro-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanol
CID 165476740
3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
CID 164936251
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
2-[4-[4-[[4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]phenoxy]-4,6-bis(4-methylphenoxy)-1,3,5-triazine
CID 169281032
1-tert-butyl-4-(4-fluorophenoxy)pyrazole
CID 117229577
1-[1-(4-fluorophenyl)ethyl]-4-phenyltriazole
CID 23649624
2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine
CID 166251392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5c[nH]nn5)cc4)nc(Oc4ccc(-c5cn(C(C)(C)C)nn5)cc4)n3)cc2)nn1.
What is the InChIKey of 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?
The InChIKey is YVUAXBDTZDDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N12O3/c1-21(2)45-19-29(40-43-45)23-8-14-26(15-9-23)48-32-36-31(47-25-12-6-22(7-13-25)28-18-35-42-39-28)37-33(38-32)49-27-16-10-24(11-17-27)30-20-46(44-41-30)34(3,4)5/h6-21H,1-5H3,(H,35,39,42).
What are the key properties of 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?
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 has a molecular weight of 656.71 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155097532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).