5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid

C13H20N6O2 — CID 103121493

IUPAC5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCC(CC)n1ccc(Cn2nnc(C(=O)O)c2CN)n1
InChIInChI=1S/C13H20N6O2/c1-3-10(4-2)18-6-5-9(16-18)8-19-11(7-14)12(13(20)21)15-17-19/h5-6,10H,3-4,7-8,14H2,1-2H3,(H,20,21)
InChIKeyBHTPCBJNZCDQEE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.04
Rot. Bonds7

About 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103121493) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID103121493
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCC(CC)n1ccc(Cn2nnc(C(=O)O)c2CN)n1
InChIInChI=1S/C13H20N6O2/c1-3-10(4-2)18-6-5-9(16-18)8-19-11(7-14)12(13(20)21)15-17-19/h5-6,10H,3-4,7-8,14H2,1-2H3,(H,20,21)
InChIKeyBHTPCBJNZCDQEE-UHFFFAOYSA-N
XLogP1.04
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(aminomethyl)-1-[(1-cyclopentylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121957
1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 64778276
5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
CID 103121558
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
2-(aminomethyl)-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butanoic acid
CID 106487387
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 64783829
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid (CID 103121493) is 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid is CCC(CC)n1ccc(Cn2nnc(C(=O)O)c2CN)n1.
What is the InChIKey of 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is BHTPCBJNZCDQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-3-10(4-2)18-6-5-9(16-18)8-19-11(7-14)12(13(20)21)15-17-19/h5-6,10H,3-4,7-8,14H2,1-2H3,(H,20,21).
What are the key properties of 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).