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

C13H16N4O4 — CID 103121505

IUPAC5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
SMILESCOc1cccc(C(O)Cn2nnc(C(=O)O)c2CN)c1
InChIInChI=1S/C13H16N4O4/c1-21-9-4-2-3-8(5-9)11(18)7-17-10(6-14)12(13(19)20)15-16-17/h2-5,11,18H,6-7,14H2,1H3,(H,19,20)
InChIKeySZZXJORUIKHEQX-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.18
Rot. Bonds6

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

5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid (PubChem CID 103121505) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
PubChem CID103121505
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
SMILESCOc1cccc(C(O)Cn2nnc(C(=O)O)c2CN)c1
InChIInChI=1S/C13H16N4O4/c1-21-9-4-2-3-8(5-9)11(18)7-17-10(6-14)12(13(19)20)15-16-17/h2-5,11,18H,6-7,14H2,1H3,(H,19,20)
InChIKeySZZXJORUIKHEQX-UHFFFAOYSA-N
XLogP0.18
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
CID 103121558
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)-2-(4-methyltriazol-1-yl)ethanol
CID 167807603
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 81134822
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684103

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid (CID 103121505) is 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid is COc1cccc(C(O)Cn2nnc(C(=O)O)c2CN)c1.
What is the InChIKey of 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is SZZXJORUIKHEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-21-9-4-2-3-8(5-9)11(18)7-17-10(6-14)12(13(19)20)15-16-17/h2-5,11,18H,6-7,14H2,1H3,(H,19,20).
What are the key properties of 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).