5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid

C13H22N4O3 — CID 104538857

IUPAC5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
SMILESCN(C)C(=O)CCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C13H22N4O3/c1-16(2)12(18)7-5-9-17-10-11(14-15-17)6-3-4-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyJCZFJAZUHXGWTC-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.94
Rot. Bonds9

About 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid

5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid (PubChem CID 104538857) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
PubChem CID104538857
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
SMILESCN(C)C(=O)CCCn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C13H22N4O3/c1-16(2)12(18)7-5-9-17-10-11(14-15-17)6-3-4-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20)
InChIKeyJCZFJAZUHXGWTC-UHFFFAOYSA-N
XLogP0.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
CID 66193355
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
4-[4-[(cyclopropylamino)methyl]triazol-1-yl]-N,N-dimethylbutanamide
CID 66192832
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
4-(4-formyltriazol-1-yl)-N,N-dimethylbutanamide
CID 66214983

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid (CID 104538857) is 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid is CN(C)C(=O)CCCn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid?
The InChIKey is JCZFJAZUHXGWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-16(2)12(18)7-5-9-17-10-11(14-15-17)6-3-4-8-13(19)20/h10H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid?
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).