2-amino-3-(1-pentyltriazol-4-yl)propanoic acid

C10H18N4O2 — CID 91449127

IUPAC2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
SMILESCCCCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-14-7-8(12-13-14)6-9(11)10(15)16/h7,9H,2-6,11H2,1H3,(H,15,16)
InChIKeyDNXSEWYQGGZXSC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.42
Rot. Bonds7

About 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid

2-amino-3-(1-pentyltriazol-4-yl)propanoic acid (PubChem CID 91449127) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
PubChem CID91449127
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
SMILESCCCCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-14-7-8(12-13-14)6-9(11)10(15)16/h7,9H,2-6,11H2,1H3,(H,15,16)
InChIKeyDNXSEWYQGGZXSC-UHFFFAOYSA-N
XLogP0.42
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid (CID 91449127) is 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid is CCCCCn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid?
The InChIKey is DNXSEWYQGGZXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-3-4-5-14-7-8(12-13-14)6-9(11)10(15)16/h7,9H,2-6,11H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid?
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-pentyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 91449127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).