2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol

C27H37N3O — CID 141176247

IUPAC2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol
SMILESCCC(C)(C)c1cc(-n2ncc(CCCc3ccccc3)n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C27H37N3O/c1-7-26(3,4)21-17-23(27(5,6)8-2)25(31)24(18-21)30-28-19-22(29-30)16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-19,31H,7-8,12,15-16H2,1-6H3
InChIKeyGJGVBRQZAZNXKK-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.52
Rot. Bonds9

About 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol

2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol (PubChem CID 141176247) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol
PubChem CID141176247
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol
SMILESCCC(C)(C)c1cc(-n2ncc(CCCc3ccccc3)n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C27H37N3O/c1-7-26(3,4)21-17-23(27(5,6)8-2)25(31)24(18-21)30-28-19-22(29-30)16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-19,31H,7-8,12,15-16H2,1-6H3
InChIKeyGJGVBRQZAZNXKK-UHFFFAOYSA-N
XLogP6.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4-methylphenol
CID 157340396
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
2-(benzotriazol-2-yl)-4,6-bis(3-phenylpentan-3-yl)phenol
CID 18515457
4-(3-phenylpropyl)-2-sulfanyltriazole
CID 171779143
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
dizinc;bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenolate);bis(trimethyl(oxido)silane)
CID 139082832

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol?
The IUPAC name of 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol (CID 141176247) is 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol.
What is the SMILES notation for 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol?
The canonical SMILES for 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol is CCC(C)(C)c1cc(-n2ncc(CCCc3ccccc3)n2)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol?
The InChIKey is GJGVBRQZAZNXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-7-26(3,4)21-17-23(27(5,6)8-2)25(31)24(18-21)30-28-19-22(29-30)16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-19,31H,7-8,12,15-16H2,1-6H3.
What are the key properties of 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol?
2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol has a molecular weight of 419.61 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol is sourced from PubChem (CID 141176247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).