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

C9H10N4O2S — CID 43395323

IUPAC2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid
SMILESCc1cc(SC(C)C(=O)O)n2ncnc2n1
InChIInChI=1S/C9H10N4O2S/c1-5-3-7(16-6(2)8(14)15)13-9(12-5)10-4-11-13/h3-4,6H,1-2H3,(H,14,15)
InChIKeyVYQLDGDPAFQWDI-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.00
Rot. Bonds3

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

2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid (PubChem CID 43395323) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid
PubChem CID43395323
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid
SMILESCc1cc(SC(C)C(=O)O)n2ncnc2n1
InChIInChI=1S/C9H10N4O2S/c1-5-3-7(16-6(2)8(14)15)13-9(12-5)10-4-11-13/h3-4,6H,1-2H3,(H,14,15)
InChIKeyVYQLDGDPAFQWDI-UHFFFAOYSA-N
XLogP1.00
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
CID 43517144
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25247790
5-chloro-7-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919316
7-(2,4-dimethylphenyl)sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18191294
N-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]acetamide
CID 18191303
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-propan-2-ylamino]acetic acid
CID 55021059
2-[2-methylpropyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetic acid
CID 63065023
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
CID 134065184
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320785
1-(3-fluoro-4-methylphenyl)-3-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 46380066
4-methyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentanoic acid
CID 82683204
2-cyclohexyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetic acid
CID 61015848

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid (CID 43395323) is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid is Cc1cc(SC(C)C(=O)O)n2ncnc2n1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid?
The InChIKey is VYQLDGDPAFQWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-5-3-7(16-6(2)8(14)15)13-9(12-5)10-4-11-13/h3-4,6H,1-2H3,(H,14,15).
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid?
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid has a molecular weight of 238.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 43395323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).