1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

C12H16N6O3 — CID 103116546

IUPAC1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C12H16N6O3/c1-7(11(19)16(2)3)18-9(8(12(20)21)14-15-18)10-13-5-6-17(10)4/h5-7H,1-4H3,(H,20,21)
InChIKeyTTWHTZDMUDBIQS-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.03
Rot. Bonds4

About 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (PubChem CID 103116546) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
PubChem CID103116546
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C12H16N6O3/c1-7(11(19)16(2)3)18-9(8(12(20)21)14-15-18)10-13-5-6-17(10)4/h5-7H,1-4H3,(H,20,21)
InChIKeyTTWHTZDMUDBIQS-UHFFFAOYSA-N
XLogP0.03
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62053744
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
N,2-dimethyl-N-(1-methylimidazol-2-yl)propanamide
CID 131134121
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (CID 103116546) is 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is CC(C(=O)N(C)C)n1nnc(C(=O)O)c1-c1nccn1C.
What is the InChIKey of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is TTWHTZDMUDBIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-7(11(19)16(2)3)18-9(8(12(20)21)14-15-18)10-13-5-6-17(10)4/h5-7H,1-4H3,(H,20,21).
What are the key properties of 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).