3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C12H14N6S — CID 106301770

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCn1cnnc1Cn1c(=S)[nH]c2c(C)ccnc21
InChIInChI=1S/C12H14N6S/c1-3-17-7-14-16-9(17)6-18-11-10(15-12(18)19)8(2)4-5-13-11/h4-5,7H,3,6H2,1-2H3,(H,15,19)
InChIKeyVGVSXZYMIRXZAD-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.06
Rot. Bonds3

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106301770) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106301770
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCn1cnnc1Cn1c(=S)[nH]c2c(C)ccnc21
InChIInChI=1S/C12H14N6S/c1-3-17-7-14-16-9(17)6-18-11-10(15-12(18)19)8(2)4-5-13-11/h4-5,7H,3,6H2,1-2H3,(H,15,19)
InChIKeyVGVSXZYMIRXZAD-UHFFFAOYSA-N
XLogP2.06
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 106301770) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is CCn1cnnc1Cn1c(=S)[nH]c2c(C)ccnc21.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is VGVSXZYMIRXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c1-3-17-7-14-16-9(17)6-18-11-10(15-12(18)19)8(2)4-5-13-11/h4-5,7H,3,6H2,1-2H3,(H,15,19).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 274.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106301770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).