5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid

C13H16N4O3 — CID 103119024

IUPAC5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1cccc(Cn2nnc(C(=O)O)c2CCN)c1
InChIInChI=1S/C13H16N4O3/c1-20-10-4-2-3-9(7-10)8-17-11(5-6-14)12(13(18)19)15-16-17/h2-4,7H,5-6,8,14H2,1H3,(H,18,19)
InChIKeyPIFHQYQREHFTOC-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.53
Rot. Bonds6

About 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103119024) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID103119024
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1cccc(Cn2nnc(C(=O)O)c2CCN)c1
InChIInChI=1S/C13H16N4O3/c1-20-10-4-2-3-9(7-10)8-17-11(5-6-14)12(13(18)19)15-16-17/h2-4,7H,5-6,8,14H2,1H3,(H,18,19)
InChIKeyPIFHQYQREHFTOC-UHFFFAOYSA-N
XLogP0.53
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
CID 103121505
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 103119024) is 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1cccc(Cn2nnc(C(=O)O)c2CCN)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is PIFHQYQREHFTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-10-4-2-3-9(7-10)8-17-11(5-6-14)12(13(18)19)15-16-17/h2-4,7H,5-6,8,14H2,1H3,(H,18,19).
What are the key properties of 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103119024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).