3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H13N5S2 — CID 2816127

IUPAC3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3C)sc2n1
InChIInChI=1S/C12H13N5S2/c1-5-4-6(2)14-11-7(5)8(13)9(19-11)10-15-16-12(18)17(10)3/h4H,13H2,1-3H3,(H,16,18)
InChIKeyFDPBIEJZUAUFKX-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.95
Rot. Bonds1

About 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2816127) has the molecular formula C12H13N5S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2816127
Molecular FormulaC12H13N5S2
Molecular Weight291.41 g/mol
Exact Mass291.06
IUPAC Name3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3C)sc2n1
InChIInChI=1S/C12H13N5S2/c1-5-4-6(2)14-11-7(5)8(13)9(19-11)10-15-16-12(18)17(10)3/h4H,13H2,1-3H3,(H,16,18)
InChIKeyFDPBIEJZUAUFKX-UHFFFAOYSA-N
XLogP2.95
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 2816127) is 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3C)sc2n1.
What is the InChIKey of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FDPBIEJZUAUFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-5-4-6(2)14-11-7(5)8(13)9(19-11)10-15-16-12(18)17(10)3/h4H,13H2,1-3H3,(H,16,18).
What are the key properties of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.41 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2816127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).