5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid

C12H14N4O3 — CID 103121558

IUPAC5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(O)c1ccccc1
InChIInChI=1S/C12H14N4O3/c13-6-9-11(12(18)19)14-15-16(9)7-10(17)8-4-2-1-3-5-8/h1-5,10,17H,6-7,13H2,(H,18,19)
InChIKeyUJVYCKYJIUAQSB-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.17
Rot. Bonds5

About 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 103121558) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
PubChem CID103121558
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(O)c1ccccc1
InChIInChI=1S/C12H14N4O3/c13-6-9-11(12(18)19)14-15-16(9)7-10(17)8-4-2-1-3-5-8/h1-5,10,17H,6-7,13H2,(H,18,19)
InChIKeyUJVYCKYJIUAQSB-UHFFFAOYSA-N
XLogP0.17
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
CID 103121505
5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103121713
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-(aminomethyl)-1-[(1-cyclopentylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121957
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103118988
5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103121730

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid (CID 103121558) is 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC(O)c1ccccc1.
What is the InChIKey of 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is UJVYCKYJIUAQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-6-9-11(12(18)19)14-15-16(9)7-10(17)8-4-2-1-3-5-8/h1-5,10,17H,6-7,13H2,(H,18,19).
What are the key properties of 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).