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

C18H17N5S2 — CID 2815925

IUPAC3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3Cc3ccccc3)sc2n1
InChIInChI=1S/C18H17N5S2/c1-10-8-11(2)20-17-13(10)14(19)15(25-17)16-21-22-18(24)23(16)9-12-6-4-3-5-7-12/h3-8H,9,19H2,1-2H3,(H,22,24)
InChIKeyNLMCEVUKPULLHH-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.46
Rot. Bonds3

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

3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 2815925) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID2815925
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3Cc3ccccc3)sc2n1
InChIInChI=1S/C18H17N5S2/c1-10-8-11(2)20-17-13(10)14(19)15(25-17)16-21-22-18(24)23(16)9-12-6-4-3-5-7-12/h3-8H,9,19H2,1-2H3,(H,22,24)
InChIKeyNLMCEVUKPULLHH-UHFFFAOYSA-N
XLogP4.46
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.46
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-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione (CID 2815925) is 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-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-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione is Cc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3Cc3ccccc3)sc2n1.
What is the InChIKey of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NLMCEVUKPULLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S2/c1-10-8-11(2)20-17-13(10)14(19)15(25-17)16-21-22-18(24)23(16)9-12-6-4-3-5-7-12/h3-8H,9,19H2,1-2H3,(H,22,24).
What are the key properties of 3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione?
3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 367.50 g/mol, XLogP of 4.46, 3 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-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).