3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid

C13H17N5O3 — CID 61007778

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H17N5O3/c1-4-17(6-5-10(19)20)12(21)11-15-13-14-8(2)7-9(3)18(13)16-11/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyAQNWMRAMDPWHJX-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.68
Rot. Bonds5

About 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid

3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid (PubChem CID 61007778) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid
PubChem CID61007778
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H17N5O3/c1-4-17(6-5-10(19)20)12(21)11-15-13-14-8(2)7-9(3)18(13)16-11/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyAQNWMRAMDPWHJX-UHFFFAOYSA-N
XLogP0.68
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid with MolForge

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Related Compounds

N-butyl-N-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 134015230
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207162
3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-ethylamino]propanoic acid
CID 61007292
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 20855075
N-ethyl-5,7-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 146084823
N-butan-2-yl-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47163756
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate
CID 39491200
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
N-(2-methoxyethyl)-5,7-dimethyl-N-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 32953696
N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 120649689
N-ethyl-5,7-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 94174774
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid (CID 61007778) is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid?
The InChIKey is AQNWMRAMDPWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-4-17(6-5-10(19)20)12(21)11-15-13-14-8(2)7-9(3)18(13)16-11/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid?
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 61007778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).