5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid

C10H18N4O2 — CID 103121458

IUPAC5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-6-14-8(7-11)9(10(15)16)12-13-14/h2-7,11H2,1H3,(H,15,16)
InChIKeyMQAYVNFFZQCUMX-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.02
Rot. Bonds7

About 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid

5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid (PubChem CID 103121458) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid
PubChem CID103121458
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-6-14-8(7-11)9(10(15)16)12-13-14/h2-7,11H2,1H3,(H,15,16)
InChIKeyMQAYVNFFZQCUMX-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid (CID 103121458) is 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid is CCCCCCn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid?
The InChIKey is MQAYVNFFZQCUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-3-4-5-6-14-8(7-11)9(10(15)16)12-13-14/h2-7,11H2,1H3,(H,15,16).
What are the key properties of 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid?
5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-hexyltriazole-4-carboxylic acid is sourced from PubChem (CID 103121458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).