2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one

C7H13N3O2 — CID 136653584

IUPAC2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(C(C)O)n1nc[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-3-6(5(2)11)10-7(12)8-4-9-10/h4-6,11H,3H2,1-2H3,(H,8,9,12)
InChIKeyKZLVLLUVGDSNEA-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.10
Rot. Bonds3

About 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one

2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one (PubChem CID 136653584) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one
PubChem CID136653584
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(C(C)O)n1nc[nH]c1=O
InChIInChI=1S/C7H13N3O2/c1-3-6(5(2)11)10-7(12)8-4-9-10/h4-6,11H,3H2,1-2H3,(H,8,9,12)
InChIKeyKZLVLLUVGDSNEA-UHFFFAOYSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
CID 20789948
2-[(2S,3R)-3-hydroxybutan-2-yl]-4-methyl-1,2,4-triazol-3-one
CID 60003971
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088769
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 124088770
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 129132214
2-[(2R,3R)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 130268016
2-[(2R,3S)-2-hydroxypentan-3-yl]-4-methyl-1,2,4-triazol-3-one
CID 130268019
2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
CID 135993034
2-[(2R,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993035
2-[(2S,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993036
2-[(2S,3S)-2-hydroxypentan-3-yl]-4H-1,2,4-triazol-3-one
CID 136067555
2-[(2R)-4-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 136139987

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one (CID 136653584) is 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one is CCC(C(C)O)n1nc[nH]c1=O.
What is the InChIKey of 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is KZLVLLUVGDSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-6(5(2)11)10-7(12)8-4-9-10/h4-6,11H,3H2,1-2H3,(H,8,9,12).
What are the key properties of 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one?
2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136653584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).