5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid

C12H13ClN4O3 — CID 103121841

IUPAC5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCOc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)20-5-4-17-10(7-14)11(12(18)19)15-16-17/h1-3,6H,4-5,7,14H2,(H,18,19)
InChIKeyXQYXTWGKIHFVBL-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.17
Rot. Bonds6

About 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 103121841) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID103121841
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCOc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)20-5-4-17-10(7-14)11(12(18)19)15-16-17/h1-3,6H,4-5,7,14H2,(H,18,19)
InChIKeyXQYXTWGKIHFVBL-UHFFFAOYSA-N
XLogP1.17
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
CID 79542672
1-[2-(3-chlorophenoxy)ethyl]-4-phenyltetrazol-5-one
CID 18098879
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
CID 107460606
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
3-(3-chlorophenoxy)propanamide
CID 23512799
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
CID 103121505
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid (CID 103121841) is 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CCOc1cccc(Cl)c1.
What is the InChIKey of 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is XQYXTWGKIHFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)20-5-4-17-10(7-14)11(12(18)19)15-16-17/h1-3,6H,4-5,7,14H2,(H,18,19).
What are the key properties of 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).