3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C9H15N3O — CID 58460115

IUPAC3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H15N3O/c1-3-6(2)8-10-11-9(13)12(8)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,13)
InChIKeyMJIPBSBQMZPZMB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.42
Rot. Bonds3

About 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 58460115) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID58460115
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H15N3O/c1-3-6(2)8-10-11-9(13)12(8)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,13)
InChIKeyMJIPBSBQMZPZMB-UHFFFAOYSA-N
XLogP1.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 58460115) is 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCC(C)c1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is MJIPBSBQMZPZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-6(2)8-10-11-9(13)12(8)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 181.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58460115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).