2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

C10H9N5OS — CID 107410832

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(-n2cn[nH]c2=O)sc2c1CCNC2
InChIInChI=1S/C10H9N5OS/c11-3-7-6-1-2-12-4-8(6)17-9(7)15-5-13-14-10(15)16/h5,12H,1-2,4H2,(H,14,16)
InChIKeyGOTVAEWXLDMHKU-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.14
Rot. Bonds1

About 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 107410832) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
PubChem CID107410832
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(-n2cn[nH]c2=O)sc2c1CCNC2
InChIInChI=1S/C10H9N5OS/c11-3-7-6-1-2-12-4-8(6)17-9(7)15-5-13-14-10(15)16/h5,12H,1-2,4H2,(H,14,16)
InChIKeyGOTVAEWXLDMHKU-UHFFFAOYSA-N
XLogP0.14
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile (CID 107410832) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile is N#Cc1c(-n2cn[nH]c2=O)sc2c1CCNC2.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is GOTVAEWXLDMHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c11-3-7-6-1-2-12-4-8(6)17-9(7)15-5-13-14-10(15)16/h5,12H,1-2,4H2,(H,14,16).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile?
2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 247.28 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 107410832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).