3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C13H15F3N6O4 — CID 155551145

IUPAC3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2.C2HF3O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14);(H,6,7)
InChIKeyWVZFAUNQLLYLFG-UHFFFAOYSA-N
MW376.30 g/mol
LogP0.66
Rot. Bonds5

About 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155551145) has the molecular formula C13H15F3N6O4 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155551145
Molecular FormulaC13H15F3N6O4
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2.C2HF3O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14);(H,6,7)
InChIKeyWVZFAUNQLLYLFG-UHFFFAOYSA-N
XLogP0.66
TPSA157.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 155551145) is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WVZFAUNQLLYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2.C2HF3O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14);(H,6,7).
What are the key properties of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 376.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155551145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).