5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one

C7H13N3O2 — CID 145227115

IUPAC5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCCC(CO)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-3-5(4-11)6-8-7(12)10(2)9-6/h5,11H,3-4H2,1-2H3,(H,8,9,12)
InChIKeyIHPFRXJNTASPBD-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.41
Rot. Bonds3

About 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one

5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 145227115) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID145227115
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCCC(CO)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-3-5(4-11)6-8-7(12)10(2)9-6/h5,11H,3-4H2,1-2H3,(H,8,9,12)
InChIKeyIHPFRXJNTASPBD-UHFFFAOYSA-N
XLogP-0.41
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 ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137052853
5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
CID 163950501
5-(2-hydroxyethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965944
2-ethyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965958
5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965959
2-ethyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136965981
5-(2-hydroxyethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965982

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one (CID 145227115) is 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one is CCC(CO)c1nn(C)c(=O)[nH]1.
What is the InChIKey of 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is IHPFRXJNTASPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-5(4-11)6-8-7(12)10(2)9-6/h5,11H,3-4H2,1-2H3,(H,8,9,12).
What are the key properties of 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 145227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).