2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid

C10H12N4O2S — CID 672041

IUPAC2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1C
InChIInChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16)
InChIKeyOBUZLFLTEXLIEE-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.23
Rot. Bonds3

About 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid

2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 672041) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID672041
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1C
InChIInChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16)
InChIKeyOBUZLFLTEXLIEE-UHFFFAOYSA-N
XLogP1.23
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid (CID 672041) is 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid is Cc1nc2nc(SCC(=O)O)nn2c(C)c1C.
What is the InChIKey of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is OBUZLFLTEXLIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 252.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 672041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).