3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

C11H12N6S — CID 79289404

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCn1cnnc1CCn1c(=S)[nH]c2cccnc21
InChIInChI=1S/C11H12N6S/c1-16-7-13-15-9(16)4-6-17-10-8(14-11(17)18)3-2-5-12-10/h2-3,5,7H,4,6H2,1H3,(H,14,18)
InChIKeyWVUSRDNVZQMZIK-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.47
Rot. Bonds3

About 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289404) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289404
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCn1cnnc1CCn1c(=S)[nH]c2cccnc21
InChIInChI=1S/C11H12N6S/c1-16-7-13-15-9(16)4-6-17-10-8(14-11(17)18)3-2-5-12-10/h2-3,5,7H,4,6H2,1H3,(H,14,18)
InChIKeyWVUSRDNVZQMZIK-UHFFFAOYSA-N
XLogP1.47
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289404) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cn1cnnc1CCn1c(=S)[nH]c2cccnc21.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is WVUSRDNVZQMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-16-7-13-15-9(16)4-6-17-10-8(14-11(17)18)3-2-5-12-10/h2-3,5,7H,4,6H2,1H3,(H,14,18).
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 260.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).