1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid

C12H13N5O3 — CID 102644259

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C12H13N5O3/c1-16(2)9(18)7-17-11(8-5-3-4-6-13-8)10(12(19)20)14-15-17/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyMAANTRLIPDDRAO-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.13
Rot. Bonds4

About 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid

1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 102644259) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID102644259
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C12H13N5O3/c1-16(2)9(18)7-17-11(8-5-3-4-6-13-8)10(12(19)20)14-15-17/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyMAANTRLIPDDRAO-UHFFFAOYSA-N
XLogP0.13
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 103137783
1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644206
1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
N,N-dimethyl-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419682
1-(3-fluoro-2-methylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53331236
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid (CID 102644259) is 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid is CN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is MAANTRLIPDDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-16(2)9(18)7-17-11(8-5-3-4-6-13-8)10(12(19)20)14-15-17/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102644259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).