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

C7H13N3O2 — CID 20789948

IUPAC2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1ncn(C)c1=O
InChIInChI=1S/C7H13N3O2/c1-5(6(2)11)10-7(12)9(3)4-8-10/h4-6,11H,1-3H3
InChIKeyWLHTWOBZRAXSPS-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.48
Rot. Bonds2

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

2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 20789948) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
PubChem CID20789948
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1ncn(C)c1=O
InChIInChI=1S/C7H13N3O2/c1-5(6(2)11)10-7(12)9(3)4-8-10/h4-6,11H,1-3H3
InChIKeyWLHTWOBZRAXSPS-UHFFFAOYSA-N
XLogP-0.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one (CID 20789948) is 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one is CC(O)C(C)n1ncn(C)c1=O.
What is the InChIKey of 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is WLHTWOBZRAXSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(6(2)11)10-7(12)9(3)4-8-10/h4-6,11H,1-3H3.
What are the key properties of 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one?
2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20789948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).