5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid

C9H16N4O3 — CID 106456374

IUPAC5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
SMILESCCCOCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C9H16N4O3/c1-2-4-16-5-3-13-7(6-10)8(9(14)15)11-12-13/h2-6,10H2,1H3,(H,14,15)
InChIKeyUMBPWLPOXOGUKT-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.14
Rot. Bonds7

About 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid (PubChem CID 106456374) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
PubChem CID106456374
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
SMILESCCCOCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C9H16N4O3/c1-2-4-16-5-3-13-7(6-10)8(9(14)15)11-12-13/h2-6,10H2,1H3,(H,14,15)
InChIKeyUMBPWLPOXOGUKT-UHFFFAOYSA-N
XLogP-0.14
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid
CID 103121841
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid (CID 106456374) is 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid is CCCOCCn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid?
The InChIKey is UMBPWLPOXOGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-4-16-5-3-13-7(6-10)8(9(14)15)11-12-13/h2-6,10H2,1H3,(H,14,15).
What are the key properties of 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 106456374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).