1-(3-propan-2-yltriazol-4-yl)butan-2-one

C9H15N3O — CID 130356606

IUPAC1-(3-propan-2-yltriazol-4-yl)butan-2-one
SMILESCCC(=O)Cc1cnnn1C(C)C
InChIInChI=1S/C9H15N3O/c1-4-9(13)5-8-6-10-11-12(8)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyQJAOIIATXMUQBT-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.38
Rot. Bonds4

About 1-(3-propan-2-yltriazol-4-yl)butan-2-one

1-(3-propan-2-yltriazol-4-yl)butan-2-one (PubChem CID 130356606) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(3-propan-2-yltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-propan-2-yltriazol-4-yl)butan-2-one
PubChem CID130356606
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(3-propan-2-yltriazol-4-yl)butan-2-one
SMILESCCC(=O)Cc1cnnn1C(C)C
InChIInChI=1S/C9H15N3O/c1-4-9(13)5-8-6-10-11-12(8)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyQJAOIIATXMUQBT-UHFFFAOYSA-N
XLogP1.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yltriazol-4-yl)butan-2-one?
The IUPAC name of 1-(3-propan-2-yltriazol-4-yl)butan-2-one (CID 130356606) is 1-(3-propan-2-yltriazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(3-propan-2-yltriazol-4-yl)butan-2-one?
The canonical SMILES for 1-(3-propan-2-yltriazol-4-yl)butan-2-one is CCC(=O)Cc1cnnn1C(C)C.
What is the InChIKey of 1-(3-propan-2-yltriazol-4-yl)butan-2-one?
The InChIKey is QJAOIIATXMUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-4-9(13)5-8-6-10-11-12(8)7(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(3-propan-2-yltriazol-4-yl)butan-2-one?
1-(3-propan-2-yltriazol-4-yl)butan-2-one has a molecular weight of 181.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yltriazol-4-yl)butan-2-one is sourced from PubChem (CID 130356606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).