5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid

C10H16N4O3 — CID 103121895

IUPAC5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC1CCCCO1
InChIInChI=1S/C10H16N4O3/c11-5-8-9(10(15)16)12-13-14(8)6-7-3-1-2-4-17-7/h7H,1-6,11H2,(H,15,16)
InChIKeyXZGHKPKGVKZYPG-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.00
Rot. Bonds4

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

5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 103121895) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID103121895
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC1CCCCO1
InChIInChI=1S/C10H16N4O3/c11-5-8-9(10(15)16)12-13-14(8)6-7-3-1-2-4-17-7/h7H,1-6,11H2,(H,15,16)
InChIKeyXZGHKPKGVKZYPG-UHFFFAOYSA-N
XLogP0.00
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid (CID 103121895) is 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC1CCCCO1.
What is the InChIKey of 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is XZGHKPKGVKZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c11-5-8-9(10(15)16)12-13-14(8)6-7-3-1-2-4-17-7/h7H,1-6,11H2,(H,15,16).
What are the key properties of 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).