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

C6H11N3O2 — CID 154451409

IUPAC2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(CO)n1nc[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-5(3-10)9-6(11)7-4-8-9/h4-5,10H,2-3H2,1H3,(H,7,8,11)
InChIKeyAQPHUSNWDAVPLJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.49
Rot. Bonds3

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

2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 154451409) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID154451409
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCCC(CO)n1nc[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-5(3-10)9-6(11)7-4-8-9/h4-5,10H,2-3H2,1H3,(H,7,8,11)
InChIKeyAQPHUSNWDAVPLJ-UHFFFAOYSA-N
XLogP-0.49
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one (CID 154451409) is 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one is CCC(CO)n1nc[nH]c1=O.
What is the InChIKey of 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is AQPHUSNWDAVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-5(3-10)9-6(11)7-4-8-9/h4-5,10H,2-3H2,1H3,(H,7,8,11).
What are the key properties of 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 154451409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).