5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

C9H15N3O — CID 153120403

IUPAC5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C2(C)CC2)[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-6(2)12-8(13)10-7(11-12)9(3)4-5-9/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyVUSRSNHLXYBVGZ-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.20
Rot. Bonds2

About 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 153120403) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID153120403
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C2(C)CC2)[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-6(2)12-8(13)10-7(11-12)9(3)4-5-9/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyVUSRSNHLXYBVGZ-UHFFFAOYSA-N
XLogP1.20
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
2-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-one
CID 156528431
5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 176721463
5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 176760582
2-(2-aminopropyl)-5-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136313203
5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136966007

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 153120403) is 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(C2(C)CC2)[nH]c1=O.
What is the InChIKey of 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is VUSRSNHLXYBVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)12-8(13)10-7(11-12)9(3)4-5-9/h6H,4-5H2,1-3H3,(H,10,11,13).
What are the key properties of 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 153120403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).