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

C10H17N3O — CID 118041108

IUPAC3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1cn(C(C)C)nn1
InChIInChI=1S/C10H17N3O/c1-7(2)10(14)5-9-6-13(8(3)4)12-11-9/h6-8H,5H2,1-4H3
InChIKeyADGGNCNPEQOQGO-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.63
Rot. Bonds4

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

3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one (PubChem CID 118041108) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
PubChem CID118041108
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1cn(C(C)C)nn1
InChIInChI=1S/C10H17N3O/c1-7(2)10(14)5-9-6-13(8(3)4)12-11-9/h6-8H,5H2,1-4H3
InChIKeyADGGNCNPEQOQGO-UHFFFAOYSA-N
XLogP1.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one (CID 118041108) is 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one is CC(C)C(=O)Cc1cn(C(C)C)nn1.
What is the InChIKey of 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one?
The InChIKey is ADGGNCNPEQOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-7(2)10(14)5-9-6-13(8(3)4)12-11-9/h6-8H,5H2,1-4H3.
What are the key properties of 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one?
3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one has a molecular weight of 195.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one is sourced from PubChem (CID 118041108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).