1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone

C9H13N3O2 — CID 134516034

IUPAC1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(C(C)C)c1C(C)=O
InChIInChI=1S/C9H13N3O2/c1-5(2)12-9(7(4)14)8(6(3)13)10-11-12/h5H,1-4H3
InChIKeyFYZTYWZDLZCDOU-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.26
Rot. Bonds3

About 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone

1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone (PubChem CID 134516034) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone
PubChem CID134516034
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(C(C)C)c1C(C)=O
InChIInChI=1S/C9H13N3O2/c1-5(2)12-9(7(4)14)8(6(3)13)10-11-12/h5H,1-4H3
InChIKeyFYZTYWZDLZCDOU-UHFFFAOYSA-N
XLogP1.26
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone (CID 134516034) is 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone is CC(=O)c1nnn(C(C)C)c1C(C)=O.
What is the InChIKey of 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone?
The InChIKey is FYZTYWZDLZCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(2)12-9(7(4)14)8(6(3)13)10-11-12/h5H,1-4H3.
What are the key properties of 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone?
1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone has a molecular weight of 195.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone is sourced from PubChem (CID 134516034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).