1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid

C14H18N4O3 — CID 103258044

IUPAC1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
SMILESCOc1cccc([C@@H](C)NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C14H18N4O3/c1-10(11-4-3-5-12(8-11)21-2)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyFBYICDXBULPSKE-SNVBAGLBSA-N
MW290.32 g/mol
LogP1.34
Rot. Bonds7

About 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid

1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103258044) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
PubChem CID103258044
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
SMILESCOc1cccc([C@@H](C)NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C14H18N4O3/c1-10(11-4-3-5-12(8-11)21-2)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyFBYICDXBULPSKE-SNVBAGLBSA-N
XLogP1.34
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 81373333
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
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4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
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1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
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1-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103246680
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
3-[1-(3-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934760

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid (CID 103258044) is 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid is COc1cccc([C@@H](C)NCCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is FBYICDXBULPSKE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(11-4-3-5-12(8-11)21-2)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid?
1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103258044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).