3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid

C16H24N6O2 — CID 167780483

IUPAC3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1cc(N2CCN(CCC(=O)O)CC2C)n2ncnc2n1
InChIInChI=1S/C16H24N6O2/c1-11(2)13-8-14(22-16(19-13)17-10-18-22)21-7-6-20(9-12(21)3)5-4-15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyPJVLRDYLSMDJOU-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.23
Rot. Bonds5

About 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid

3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid (PubChem CID 167780483) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid
PubChem CID167780483
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1cc(N2CCN(CCC(=O)O)CC2C)n2ncnc2n1
InChIInChI=1S/C16H24N6O2/c1-11(2)13-8-14(22-16(19-13)17-10-18-22)21-7-6-20(9-12(21)3)5-4-15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyPJVLRDYLSMDJOU-UHFFFAOYSA-N
XLogP1.23
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-methyl-4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-2-ol
CID 133498173
(3R,5S)-5-(hydroxymethyl)-1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol
CID 167815404
(6S)-6-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 164629665
7-[3-(2,2-difluoroethyl)azetidin-1-yl]-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146134109
3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 146141688
3-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 146141678
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 154780576
6-cyclopropyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923706
5-methyl-3-[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-2-yl]-1,2,4-oxadiazole
CID 71892460
6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924132
5-methyl-7-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5302733
[4-methyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-2-yl]methanamine
CID 80506250

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid (CID 167780483) is 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid is CC(C)c1cc(N2CCN(CCC(=O)O)CC2C)n2ncnc2n1.
What is the InChIKey of 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid?
The InChIKey is PJVLRDYLSMDJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-11(2)13-8-14(22-16(19-13)17-10-18-22)21-7-6-20(9-12(21)3)5-4-15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid?
3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid has a molecular weight of 332.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 167780483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).