2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H13N5O2S2 — CID 11278361

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(C)nc(SCc2nc(SCC(=O)O)n[nH]2)n1
InChIInChI=1S/C11H13N5O2S2/c1-6-3-7(2)13-10(12-6)19-4-8-14-11(16-15-8)20-5-9(17)18/h3H,4-5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyFGSZMGVSYKRICU-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.68
Rot. Bonds6

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 11278361) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID11278361
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(C)nc(SCc2nc(SCC(=O)O)n[nH]2)n1
InChIInChI=1S/C11H13N5O2S2/c1-6-3-7(2)13-10(12-6)19-4-8-14-11(16-15-8)20-5-9(17)18/h3H,4-5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyFGSZMGVSYKRICU-UHFFFAOYSA-N
XLogP1.68
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 11278361) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(C)nc(SCc2nc(SCC(=O)O)n[nH]2)n1.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FGSZMGVSYKRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c1-6-3-7(2)13-10(12-6)19-4-8-14-11(16-15-8)20-5-9(17)18/h3H,4-5H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 11278361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).