1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol

C9H14N4S — CID 163674256

IUPAC1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol
SMILESCC1=Nn2nc(C)nc2C1(C)C(C)S
InChIInChI=1S/C9H14N4S/c1-5-9(4,6(2)14)8-10-7(3)12-13(8)11-5/h6,14H,1-4H3
InChIKeyJFGPMOMJPGYNBP-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.40
Rot. Bonds1

About 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol

1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol (PubChem CID 163674256) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol.

Molecular Properties

Compound Name1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol
PubChem CID163674256
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol
SMILESCC1=Nn2nc(C)nc2C1(C)C(C)S
InChIInChI=1S/C9H14N4S/c1-5-9(4,6(2)14)8-10-7(3)12-13(8)11-5/h6,14H,1-4H3
InChIKeyJFGPMOMJPGYNBP-UHFFFAOYSA-N
XLogP1.40
TPSA43.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6,7,7-Tetramethylpyrazolo[1,5-b][1,2,4]triazole
CID 141234529

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol?
The IUPAC name of 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol (CID 163674256) is 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol.
What is the SMILES notation for 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol?
The canonical SMILES for 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol is CC1=Nn2nc(C)nc2C1(C)C(C)S.
What is the InChIKey of 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol?
The InChIKey is JFGPMOMJPGYNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-5-9(4,6(2)14)8-10-7(3)12-13(8)11-5/h6,14H,1-4H3.
What are the key properties of 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol?
1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol has a molecular weight of 210.31 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,7-trimethylpyrazolo[1,5-b][1,2,4]triazol-7-yl)ethanethiol is sourced from PubChem (CID 163674256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).