5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione

C17H26N7OS+ — CID 7245190

IUPAC5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1C[NH+]1CCOCC1
InChIInChI=1S/C17H25N7OS/c26-17-20-16(21-24(17)13-22-7-9-25-10-8-22)14-11-18-12-15(19-14)23-5-3-1-2-4-6-23/h11-12H,1-10,13H2,(H,20,21,26)/p+1
InChIKeyFNCYHUBFUKTLIV-UHFFFAOYSA-O
MW376.51 g/mol
LogP0.65
Rot. Bonds4

About 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione

5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 7245190) has the molecular formula C17H26N7OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione
PubChem CID7245190
Molecular FormulaC17H26N7OS+
Molecular Weight376.51 g/mol
Exact Mass376.19
IUPAC Name5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1C[NH+]1CCOCC1
InChIInChI=1S/C17H25N7OS/c26-17-20-16(21-24(17)13-22-7-9-25-10-8-22)14-11-18-12-15(19-14)23-5-3-1-2-4-6-23/h11-12H,1-10,13H2,(H,20,21,26)/p+1
InChIKeyFNCYHUBFUKTLIV-UHFFFAOYSA-O
XLogP0.65
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.65
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 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione (CID 7245190) is 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione is S=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1C[NH+]1CCOCC1.
What is the InChIKey of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is FNCYHUBFUKTLIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N7OS/c26-17-20-16(21-24(17)13-22-7-9-25-10-8-22)14-11-18-12-15(19-14)23-5-3-1-2-4-6-23/h11-12H,1-10,13H2,(H,20,21,26)/p+1.
What are the key properties of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 376.51 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 7245190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).