2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H12N4O2S — CID 63306275

IUPAC2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccnc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C11H12N4O2S/c1-8-3-2-4-12-9(8)5-15-7-13-14-11(15)18-6-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyJSOAAFJIPNESFF-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.21
Rot. Bonds5

About 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63306275) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63306275
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccnc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C11H12N4O2S/c1-8-3-2-4-12-9(8)5-15-7-13-14-11(15)18-6-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyJSOAAFJIPNESFF-UHFFFAOYSA-N
XLogP1.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63306275) is 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccnc1Cn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JSOAAFJIPNESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-8-3-2-4-12-9(8)5-15-7-13-14-11(15)18-6-10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63306275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).