1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C13H15N5S — CID 79305870

IUPAC1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3cccnc3)c21
InChIInChI=1S/C13H15N5S/c1-3-18-12-11(9(2)16-18)15-13(19)17(12)8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeySIRWLRAUOGSRFI-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.67
Rot. Bonds3

About 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305870) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305870
Molecular FormulaC13H15N5S
Molecular Weight273.36 g/mol
Exact Mass273.10
IUPAC Name1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3cccnc3)c21
InChIInChI=1S/C13H15N5S/c1-3-18-12-11(9(2)16-18)15-13(19)17(12)8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,19)
InChIKeySIRWLRAUOGSRFI-UHFFFAOYSA-N
XLogP2.67
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305870) is 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3cccnc3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is SIRWLRAUOGSRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-3-18-12-11(9(2)16-18)15-13(19)17(12)8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,19).
What are the key properties of 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 273.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).