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

C8H15N3O2 — CID 106291207

IUPAC4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(C)(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-3-4-8(2,13)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12)
InChIKeyTXHWJCCIXCMZRQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.12
Rot. Bonds4

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

4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one (PubChem CID 106291207) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
PubChem CID106291207
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one
SMILESCCCC(C)(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-3-4-8(2,13)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12)
InChIKeyTXHWJCCIXCMZRQ-UHFFFAOYSA-N
XLogP0.12
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 ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 106186857
4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 106253674
4-(3-ethyl-2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106288758
4-(2-hydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410776
4-(2-hydroxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 107410777
4-(2-ethyl-2-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410778
4-[(1-hydroxycyclopentyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410779
4-[(1-hydroxycyclohexyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410780
4-(2-hydroxy-2,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410794
4-(2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410816
4-[(1-hydroxycyclobutyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410822
4-(2-hydroxy-4,4-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 107410828

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one (CID 106291207) is 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one is CCCC(C)(O)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is TXHWJCCIXCMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-3-4-8(2,13)5-11-6-9-10-7(11)12/h6,13H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one?
4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106291207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).