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

C11H16N6O2 — CID 103263440

IUPAC1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCCn2cccn2)nn1
InChIInChI=1S/C11H16N6O2/c18-11(19)10-9-17(15-14-10)8-5-12-3-1-6-16-7-2-4-13-16/h2,4,7,9,12H,1,3,5-6,8H2,(H,18,19)
InChIKeyNRSFVDLKXKAKGN-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.15
Rot. Bonds8

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

1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103263440) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103263440
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCCn2cccn2)nn1
InChIInChI=1S/C11H16N6O2/c18-11(19)10-9-17(15-14-10)8-5-12-3-1-6-16-7-2-4-13-16/h2,4,7,9,12H,1,3,5-6,8H2,(H,18,19)
InChIKeyNRSFVDLKXKAKGN-UHFFFAOYSA-N
XLogP-0.15
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114133017
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103242144
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
N-(2-phenylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 112684820

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid (CID 103263440) is 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCCCn2cccn2)nn1.
What is the InChIKey of 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NRSFVDLKXKAKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c18-11(19)10-9-17(15-14-10)8-5-12-3-1-6-16-7-2-4-13-16/h2,4,7,9,12H,1,3,5-6,8H2,(H,18,19).
What are the key properties of 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 264.29 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103263440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).