3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C12H17N7S — CID 106301775

IUPAC3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1nncn1CC
InChIInChI=1S/C12H17N7S/c1-4-8-10-11(17(3)16-8)19(12(20)14-10)6-9-15-13-7-18(9)5-2/h7H,4-6H2,1-3H3,(H,14,20)
InChIKeyGXSJYGIFORNCKS-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.65
Rot. Bonds4

About 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106301775) has the molecular formula C12H17N7S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106301775
Molecular FormulaC12H17N7S
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1nncn1CC
InChIInChI=1S/C12H17N7S/c1-4-8-10-11(17(3)16-8)19(12(20)14-10)6-9-15-13-7-18(9)5-2/h7H,4-6H2,1-3H3,(H,14,20)
InChIKeyGXSJYGIFORNCKS-UHFFFAOYSA-N
XLogP1.65
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300041
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300178
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302713
3-ethyl-1-methyl-6-(pyridin-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302211
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106301770
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114248453
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106301758
6-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106171693
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106301775) is 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2Cc1nncn1CC.
What is the InChIKey of 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is GXSJYGIFORNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S/c1-4-8-10-11(17(3)16-8)19(12(20)14-10)6-9-15-13-7-18(9)5-2/h7H,4-6H2,1-3H3,(H,14,20).
What are the key properties of 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).