5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C12H15N5O4 — CID 103121730

IUPAC5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccco1)C(=O)Cn1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H15N5O4/c1-16(6-8-3-2-4-21-8)10(18)7-17-9(5-13)11(12(19)20)14-15-17/h2-4H,5-7,13H2,1H3,(H,19,20)
InChIKeyUFCGBLRZLHFWAL-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.31
Rot. Bonds6

About 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103121730) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103121730
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccco1)C(=O)Cn1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H15N5O4/c1-16(6-8-3-2-4-21-8)10(18)7-17-9(5-13)11(12(19)20)14-15-17/h2-4H,5-7,13H2,1H3,(H,19,20)
InChIKeyUFCGBLRZLHFWAL-UHFFFAOYSA-N
XLogP-0.31
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 62054820
N-(furan-2-ylmethyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-methylacetamide
CID 62402252
2-(4-benzylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78787266
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 115963661
2-[(3R)-3-aminopiperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 102984585
2-(1-aminopropan-2-ylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66219613
N-(furan-2-ylmethyl)-N-methyl-2-(2-methylsulfonylimidazol-1-yl)acetamide
CID 71984561
2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66234187
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
N-(furan-2-ylmethyl)-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 60642561
N-(furan-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
CID 43396056
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 103121730) is 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CN(Cc1ccco1)C(=O)Cn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is UFCGBLRZLHFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-16(6-8-3-2-4-21-8)10(18)7-17-9(5-13)11(12(19)20)14-15-17/h2-4H,5-7,13H2,1H3,(H,19,20).
What are the key properties of 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).