4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one

C7H13N3O2 — CID 107410818

IUPAC4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCO)n1cn[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3-4-11)10-5-8-9-6(10)12/h5,11H,3-4H2,1-2H3,(H,9,12)
InChIKeyNVYHFIXNRJVSBZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.31
Rot. Bonds3

About 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one

4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410818) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410818
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCO)n1cn[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-7(2,3-4-11)10-5-8-9-6(10)12/h5,11H,3-4H2,1-2H3,(H,9,12)
InChIKeyNVYHFIXNRJVSBZ-UHFFFAOYSA-N
XLogP-0.31
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410818) is 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)(CCO)n1cn[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is NVYHFIXNRJVSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2,3-4-11)10-5-8-9-6(10)12/h5,11H,3-4H2,1-2H3,(H,9,12).
What are the key properties of 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one?
4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).