2-(1-propan-2-yltriazol-4-yl)butanoic acid

C9H15N3O2 — CID 84774345

IUPAC2-(1-propan-2-yltriazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1cn(C(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-7(9(13)14)8-5-12(6(2)3)11-10-8/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyHTQFTVMLWXPEQB-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.44
Rot. Bonds4

About 2-(1-propan-2-yltriazol-4-yl)butanoic acid

2-(1-propan-2-yltriazol-4-yl)butanoic acid (PubChem CID 84774345) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(1-propan-2-yltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(1-propan-2-yltriazol-4-yl)butanoic acid
PubChem CID84774345
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(1-propan-2-yltriazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1cn(C(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-7(9(13)14)8-5-12(6(2)3)11-10-8/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyHTQFTVMLWXPEQB-UHFFFAOYSA-N
XLogP1.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The IUPAC name of 2-(1-propan-2-yltriazol-4-yl)butanoic acid (CID 84774345) is 2-(1-propan-2-yltriazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The canonical SMILES for 2-(1-propan-2-yltriazol-4-yl)butanoic acid is CCC(C(=O)O)c1cn(C(C)C)nn1.
What is the InChIKey of 2-(1-propan-2-yltriazol-4-yl)butanoic acid?
The InChIKey is HTQFTVMLWXPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-7(9(13)14)8-5-12(6(2)3)11-10-8/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-propan-2-yltriazol-4-yl)butanoic acid?
2-(1-propan-2-yltriazol-4-yl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yltriazol-4-yl)butanoic acid is sourced from PubChem (CID 84774345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).