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

C9H15N3O2 — CID 164942263

IUPAC4-(4-propan-2-yltriazol-1-yl)butanoic acid
SMILESCC(C)c1cn(CCCC(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-7(2)8-6-12(11-10-8)5-3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeySKFXVFGDJRDVOC-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.27
Rot. Bonds5

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

4-(4-propan-2-yltriazol-1-yl)butanoic acid (PubChem CID 164942263) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(4-propan-2-yltriazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-propan-2-yltriazol-1-yl)butanoic acid
PubChem CID164942263
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-(4-propan-2-yltriazol-1-yl)butanoic acid
SMILESCC(C)c1cn(CCCC(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-7(2)8-6-12(11-10-8)5-3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeySKFXVFGDJRDVOC-UHFFFAOYSA-N
XLogP1.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
ethane;3-(4-propan-2-yltriazol-1-yl)propan-1-ol
CID 170610061
1-(1-pentyltriazol-4-yl)ethanol
CID 81444188
5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid
CID 69222820
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
(4-propan-2-yltriazol-1-yl)methylphosphane
CID 59576295
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate
CID 155094676
methane;2-methyl-N-[(4-propan-2-yltriazol-1-yl)methyl]propanamide
CID 160921955
4-[4-(1-aminopropyl)triazol-1-yl]-N,N-diethylbutanamide
CID 106228225

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yltriazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-propan-2-yltriazol-1-yl)butanoic acid (CID 164942263) is 4-(4-propan-2-yltriazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-propan-2-yltriazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-propan-2-yltriazol-1-yl)butanoic acid is CC(C)c1cn(CCCC(=O)O)nn1.
What is the InChIKey of 4-(4-propan-2-yltriazol-1-yl)butanoic acid?
The InChIKey is SKFXVFGDJRDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)8-6-12(11-10-8)5-3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(4-propan-2-yltriazol-1-yl)butanoic acid?
4-(4-propan-2-yltriazol-1-yl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yltriazol-1-yl)butanoic acid is sourced from PubChem (CID 164942263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).