1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid

C15H20N4O2 — CID 103250697

IUPAC1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(CCNCCn1cc(C(=O)O)nn1)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-12(13-5-3-2-4-6-13)7-8-16-9-10-19-11-14(15(20)21)17-18-19/h2-6,11-12,16H,7-10H2,1H3,(H,20,21)
InChIKeyVARGPENXFQAHQW-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.76
Rot. Bonds8

About 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid

1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103250697) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103250697
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(CCNCCn1cc(C(=O)O)nn1)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-12(13-5-3-2-4-6-13)7-8-16-9-10-19-11-14(15(20)21)17-18-19/h2-6,11-12,16H,7-10H2,1H3,(H,20,21)
InChIKeyVARGPENXFQAHQW-UHFFFAOYSA-N
XLogP1.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.76
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

1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
CID 103258044
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
CID 103255983
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103242144
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103265843
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid (CID 103250697) is 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid is CC(CCNCCn1cc(C(=O)O)nn1)c1ccccc1.
What is the InChIKey of 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is VARGPENXFQAHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12(13-5-3-2-4-6-13)7-8-16-9-10-19-11-14(15(20)21)17-18-19/h2-6,11-12,16H,7-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103250697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).