3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C17H25N3O2 — CID 170565333

IUPAC3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(OCc2n[nH]c(=O)[nH]2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)22-10-14-18-15(21)20-19-14/h7-9H,10H2,1-6H3,(H2,18,19,20,21)
InChIKeyALHJHMPUZCVCFY-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.27
Rot. Bonds3

About 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565333) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565333
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(OCc2n[nH]c(=O)[nH]2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)22-10-14-18-15(21)20-19-14/h7-9H,10H2,1-6H3,(H2,18,19,20,21)
InChIKeyALHJHMPUZCVCFY-UHFFFAOYSA-N
XLogP3.27
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
3-[(2,4-ditert-butylphenoxy)methyl]-5-methyl-1H-pyrazole-4-carbohydrazide
CID 54850676
3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853065
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499
5-[(2,4-ditert-butylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 7139278
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54850590
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 170565333) is 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1ccc(OCc2n[nH]c(=O)[nH]2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ALHJHMPUZCVCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2,3)11-7-8-13(12(9-11)17(4,5)6)22-10-14-18-15(21)20-19-14/h7-9H,10H2,1-6H3,(H2,18,19,20,21).
What are the key properties of 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 303.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-ditert-butylphenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).