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

C8H15N3O2 — CID 106159295

IUPAC4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(CO)CCCn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-7(5-12)3-2-4-11-6-9-10-8(11)13/h6-7,12H,2-5H2,1H3,(H,10,13)
InChIKeyVHMGGTLVOKLPPL-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.02
Rot. Bonds5

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

4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one (PubChem CID 106159295) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
PubChem CID106159295
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
SMILESCC(CO)CCCn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-7(5-12)3-2-4-11-6-9-10-8(11)13/h6-7,12H,2-5H2,1H3,(H,10,13)
InChIKeyVHMGGTLVOKLPPL-UHFFFAOYSA-N
XLogP-0.02
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
4-[(3-hydroxycyclopentyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131284
4-[(4-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 106131902
4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 106146244
4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106288758
4-(1-hydroxy-4-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106353507
4-(1-hydroxy-4-methylpentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410756
4-(4-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410793
4-(2-ethyl-4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410801
4-(2-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 107410829
4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410831
4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
CID 107849650

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one (CID 106159295) is 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one is CC(CO)CCCn1cn[nH]c1=O.
What is the InChIKey of 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VHMGGTLVOKLPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-7(5-12)3-2-4-11-6-9-10-8(11)13/h6-7,12H,2-5H2,1H3,(H,10,13).
What are the key properties of 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one?
4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106159295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).