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

C37H38N12O3 — CID 155097533

IUPAC2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5cn(C(C)C)nn5)cc4)nc(Oc4ccc(-c5cn(C(C)(C)C)nn5)cc4)n3)cc2)nn1
InChIInChI=1S/C37H38N12O3/c1-23(2)47-20-31(41-44-47)25-8-14-28(15-9-25)50-34-38-35(51-29-16-10-26(11-17-29)32-21-48(24(3)4)45-42-32)40-36(39-34)52-30-18-12-27(13-19-30)33-22-49(46-43-33)37(5,6)7/h8-24H,1-7H3
InChIKeyHCQWLSSGWSNGSZ-UHFFFAOYSA-N
MW698.79 g/mol
LogP7.94
Rot. Bonds11

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

2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine (PubChem CID 155097533) has the molecular formula C37H38N12O3 and a molecular weight of 698.79 g/mol. Its IUPAC name is 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
PubChem CID155097533
Molecular FormulaC37H38N12O3
Molecular Weight698.79 g/mol
Exact Mass698.32
IUPAC Name2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
SMILESCC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5cn(C(C)C)nn5)cc4)nc(Oc4ccc(-c5cn(C(C)(C)C)nn5)cc4)n3)cc2)nn1
InChIInChI=1S/C37H38N12O3/c1-23(2)47-20-31(41-44-47)25-8-14-28(15-9-25)50-34-38-35(51-29-16-10-26(11-17-29)32-21-48(24(3)4)45-42-32)40-36(39-34)52-30-18-12-27(13-19-30)33-22-49(46-43-33)37(5,6)7/h8-24H,1-7H3
InChIKeyHCQWLSSGWSNGSZ-UHFFFAOYSA-N
XLogP7.94
TPSA158.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is CC(C)n1cc(-c2ccc(Oc3nc(Oc4ccc(-c5cn(C(C)C)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]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
The InChIKey is HCQWLSSGWSNGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N12O3/c1-23(2)47-20-31(41-44-47)25-8-14-28(15-9-25)50-34-38-35(51-29-16-10-26(11-17-29)32-21-48(24(3)4)45-42-32)40-36(39-34)52-30-18-12-27(13-19-30)33-22-49(46-43-33)37(5,6)7/h8-24H,1-7H3.
What are the key properties of 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine?
2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine has a molecular weight of 698.79 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine is sourced from PubChem (CID 155097533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).