3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one

C18H25N3O2 — CID 135433891

IUPAC3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3O2/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+
InChIKeyHBOGTAOUTUNXRN-BQYQJAHWSA-N
MW315.42 g/mol
LogP3.57
Rot. Bonds2

About 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135433891) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135433891
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3O2/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+
InChIKeyHBOGTAOUTUNXRN-BQYQJAHWSA-N
XLogP3.57
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135433891) is 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1cc(/C=C/c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HBOGTAOUTUNXRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+.
What are the key properties of 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 315.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).