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

C8H15N3O2 — CID 107410756

IUPAC4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CC(CO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)3-7(4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13)
InChIKeySLGMTUWTEADZIR-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.15
Rot. Bonds4

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

4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410756) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410756
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)CC(CO)n1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)3-7(4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13)
InChIKeySLGMTUWTEADZIR-UHFFFAOYSA-N
XLogP0.15
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410756) is 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)CC(CO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is SLGMTUWTEADZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6(2)3-7(4-12)11-5-9-10-8(11)13/h5-7,12H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).