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

C6H11N3O2 — CID 135993034

IUPAC2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1nc[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-4(5(2)10)9-6(11)7-3-8-9/h3-5,10H,1-2H3,(H,7,8,11)
InChIKeyXYMRTEKTTKFDSM-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.49
Rot. Bonds2

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

2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 135993034) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID135993034
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1nc[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-4(5(2)10)9-6(11)7-3-8-9/h3-5,10H,1-2H3,(H,7,8,11)
InChIKeyXYMRTEKTTKFDSM-UHFFFAOYSA-N
XLogP-0.49
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 142564107
2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 155071405
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-[(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-[(2R)-2-hydroxypropyl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 130268637
2-[(2S)-2-hydroxypropyl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 132215765
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one (CID 135993034) is 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one is CC(O)C(C)n1nc[nH]c1=O.
What is the InChIKey of 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is XYMRTEKTTKFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-4(5(2)10)9-6(11)7-3-8-9/h3-5,10H,1-2H3,(H,7,8,11).
What are the key properties of 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one?
2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135993034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).