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

C8H9N5O2S — CID 43535207

IUPAC2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-n2cnnc2SCC(=O)O)cn1
InChIInChI=1S/C8H9N5O2S/c1-12-3-6(2-10-12)13-5-9-11-8(13)16-4-7(14)15/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyVZTPCDROWBTVMO-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.18
Rot. Bonds4

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

2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43535207) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43535207
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-n2cnnc2SCC(=O)O)cn1
InChIInChI=1S/C8H9N5O2S/c1-12-3-6(2-10-12)13-5-9-11-8(13)16-4-7(14)15/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyVZTPCDROWBTVMO-UHFFFAOYSA-N
XLogP0.18
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43535207) is 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1cc(-n2cnnc2SCC(=O)O)cn1.
What is the InChIKey of 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VZTPCDROWBTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-12-3-6(2-10-12)13-5-9-11-8(13)16-4-7(14)15/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 239.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43535207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).