3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H13N5OS2 — CID 25250205

IUPAC3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2sc3ncccc3c2N)n[nH]c1=S
InChIInChI=1S/C16H13N5OS2/c1-22-11-7-3-2-6-10(11)21-14(19-20-16(21)23)13-12(17)9-5-4-8-18-15(9)24-13/h2-8H,17H2,1H3,(H,20,23)
InChIKeyFDVFQWULGIADJH-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.80
Rot. Bonds3

About 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 25250205) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID25250205
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2sc3ncccc3c2N)n[nH]c1=S
InChIInChI=1S/C16H13N5OS2/c1-22-11-7-3-2-6-10(11)21-14(19-20-16(21)23)13-12(17)9-5-4-8-18-15(9)24-13/h2-8H,17H2,1H3,(H,20,23)
InChIKeyFDVFQWULGIADJH-UHFFFAOYSA-N
XLogP3.80
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 25250205) is 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2sc3ncccc3c2N)n[nH]c1=S.
What is the InChIKey of 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FDVFQWULGIADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-22-11-7-3-2-6-10(11)21-14(19-20-16(21)23)13-12(17)9-5-4-8-18-15(9)24-13/h2-8H,17H2,1H3,(H,20,23).
What are the key properties of 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.45 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 25250205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).