4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

C13H17N3O2 — CID 95197412

IUPAC4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](C)n1c(Cc2ccc(O)cc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2/c1-3-9(2)16-12(14-15-13(16)18)8-10-4-6-11(17)7-5-10/h4-7,9,17H,3,8H2,1-2H3,(H,15,18)/t9-/m1/s1
InChIKeyUBBIKLLOZICQBN-SECBINFHSA-N
MW247.30 g/mol
LogP1.84
Rot. Bonds4

About 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one

4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95197412) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID95197412
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](C)n1c(Cc2ccc(O)cc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2/c1-3-9(2)16-12(14-15-13(16)18)8-10-4-6-11(17)7-5-10/h4-7,9,17H,3,8H2,1-2H3,(H,15,18)/t9-/m1/s1
InChIKeyUBBIKLLOZICQBN-SECBINFHSA-N
XLogP1.84
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 95197412) is 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is CC[C@@H](C)n1c(Cc2ccc(O)cc2)n[nH]c1=O.
What is the InChIKey of 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UBBIKLLOZICQBN-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-9(2)16-12(14-15-13(16)18)8-10-4-6-11(17)7-5-10/h4-7,9,17H,3,8H2,1-2H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 247.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95197412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).