7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H17N5O3 — CID 115460022

IUPAC7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNCc1cn(CC(=O)N2C3CCC2C(C(=O)O)C3)nn1
InChIInChI=1S/C12H17N5O3/c13-4-7-5-16(15-14-7)6-11(18)17-8-1-2-10(17)9(3-8)12(19)20/h5,8-10H,1-4,6,13H2,(H,19,20)
InChIKeyCUUFVYSWLFNSST-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.80
Rot. Bonds4

About 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 115460022) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID115460022
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNCc1cn(CC(=O)N2C3CCC2C(C(=O)O)C3)nn1
InChIInChI=1S/C12H17N5O3/c13-4-7-5-16(15-14-7)6-11(18)17-8-1-2-10(17)9(3-8)12(19)20/h5,8-10H,1-4,6,13H2,(H,19,20)
InChIKeyCUUFVYSWLFNSST-UHFFFAOYSA-N
XLogP-0.80
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 115460022) is 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is NCc1cn(CC(=O)N2C3CCC2C(C(=O)O)C3)nn1.
What is the InChIKey of 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CUUFVYSWLFNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c13-4-7-5-16(15-14-7)6-11(18)17-8-1-2-10(17)9(3-8)12(19)20/h5,8-10H,1-4,6,13H2,(H,19,20).
What are the key properties of 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 115460022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).