2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C15H16N6O3S — CID 119245295

IUPAC2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H16N6O3S/c1-8-10(9(2)21-15(19-8)17-7-18-21)3-4-12(22)16-5-13-20-11(6-25-13)14(23)24/h6-7H,3-5H2,1-2H3,(H,16,22)(H,23,24)
InChIKeyYMLMUKHCAPIWJO-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.14
Rot. Bonds6

About 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245295) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245295
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H16N6O3S/c1-8-10(9(2)21-15(19-8)17-7-18-21)3-4-12(22)16-5-13-20-11(6-25-13)14(23)24/h6-7H,3-5H2,1-2H3,(H,16,22)(H,23,24)
InChIKeyYMLMUKHCAPIWJO-UHFFFAOYSA-N
XLogP1.14
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide
CID 134027791
N-(2-amino-2-methylpropyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide;hydrochloride
CID 119626416
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 9404425
N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]propanamide
CID 74242271
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18110968
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930032
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 20863535
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-phenylcyclopropyl)methyl]propanamide
CID 71876730

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245295) is 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1nc2ncnn2c(C)c1CCC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YMLMUKHCAPIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-8-10(9(2)21-15(19-8)17-7-18-21)3-4-12(22)16-5-13-20-11(6-25-13)14(23)24/h6-7H,3-5H2,1-2H3,(H,16,22)(H,23,24).
What are the key properties of 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).