1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C10H12N6O3 — CID 103115602

IUPAC1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1-c1cncn1C
InChIInChI=1S/C10H12N6O3/c1-11-7(17)4-16-9(6-3-12-5-15(6)2)8(10(18)19)13-14-16/h3,5H,4H2,1-2H3,(H,11,17)(H,18,19)
InChIKeyZSLVQRQOOQNQHD-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.88
Rot. Bonds4

About 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115602) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115602
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1-c1cncn1C
InChIInChI=1S/C10H12N6O3/c1-11-7(17)4-16-9(6-3-12-5-15(6)2)8(10(18)19)13-14-16/h3,5H,4H2,1-2H3,(H,11,17)(H,18,19)
InChIKeyZSLVQRQOOQNQHD-UHFFFAOYSA-N
XLogP-0.88
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-(furan-2-yl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82211199
5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115602) is 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is CNC(=O)Cn1nnc(C(=O)O)c1-c1cncn1C.
What is the InChIKey of 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is ZSLVQRQOOQNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-11-7(17)4-16-9(6-3-12-5-15(6)2)8(10(18)19)13-14-16/h3,5H,4H2,1-2H3,(H,11,17)(H,18,19).
What are the key properties of 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 264.25 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).