(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid

C12H15N5O4 — CID 107834336

About (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107834336) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid
• PubChem CID: 107834336
• Molecular Formula: C12H15N5O4
• Molecular Weight: 293.28 g/mol
• Exact Mass: 293.11
• IUPAC Name: (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid
• SMILES: Cc1cc(C)n2nc(C(=O)NCC[C@H](O)C(=O)O)nc2n1
• InChI: InChI=1S/C12H15N5O4/c1-6-5-7(2)17-12(14-6)15-9(16-17)10(19)13-4-3-8(18)11(20)21/h5,8,18H,3-4H2,1-2H3,(H,13,19)(H,20,21)/t8-/m0/s1
• InChIKey: BTXMHFPRUXRSJT-QMMMGPOBSA-N
• XLogP: -0.69
• TPSA: 129.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.28
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid?

The IUPAC name of (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid (CID 107834336) is (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid.

What is the SMILES notation for (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid?

The canonical SMILES for (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid is Cc1cc(C)n2nc(C(=O)NCC[C@H](O)C(=O)O)nc2n1.

What is the InChIKey of (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid?

The InChIKey is BTXMHFPRUXRSJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-6-5-7(2)17-12(14-6)15-9(16-17)10(19)13-4-3-8(18)11(20)21/h5,8,18H,3-4H2,1-2H3,(H,13,19)(H,20,21)/t8-/m0/s1.

What are the key properties of (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid?

(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 293.28 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).