5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid

C13H14N4O2 — CID 103121960

IUPAC5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC1Cc2ccccc21
InChIInChI=1S/C13H14N4O2/c14-6-11-12(13(18)19)15-16-17(11)7-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7,14H2,(H,18,19)
InChIKeyFINHBXWPGZVVLB-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.77
Rot. Bonds4

About 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid (PubChem CID 103121960) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid
PubChem CID103121960
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC1Cc2ccccc21
InChIInChI=1S/C13H14N4O2/c14-6-11-12(13(18)19)15-16-17(11)7-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7,14H2,(H,18,19)
InChIKeyFINHBXWPGZVVLB-UHFFFAOYSA-N
XLogP0.77
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid (CID 103121960) is 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC1Cc2ccccc21.
What is the InChIKey of 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid?
The InChIKey is FINHBXWPGZVVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-6-11-12(13(18)19)15-16-17(11)7-9-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7,14H2,(H,18,19).
What are the key properties of 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).