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

C17H25N7OS — CID 1280797

IUPAC5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1CN1CCOCC1
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)
InChIKeyFNCYHUBFUKTLIV-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.07
Rot. Bonds4

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

5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 1280797) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
PubChem CID1280797
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC Name5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1CN1CCOCC1
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)
InChIKeyFNCYHUBFUKTLIV-UHFFFAOYSA-N
XLogP2.07
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

morpholine-4-carbothioic acid N'-[amino(6-morpholinopyrazin-2-yl)methylene]hydrazide
CID 85432412
5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 7245190
N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
CID 11198928
5-[6-(1-azepanyl)-2-pyrazinyl]-4H-1,2,4-triazole-3-thiol
CID 56689227
5-[6-(Azepan-1-yl)pyrazin-2-yl]-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 93998097
N'-amino-6-morpholin-4-ylpyrazine-2-carboximidamide
CID 170856247
N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]morpholine-4-carbothioamide
CID 170856424

Frequently Asked Questions

What is the IUPAC name of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (CID 1280797) is 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-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-ylmethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is S=c1nc(-c2cncc(N3CCCCCC3)n2)[nH]n1CN1CCOCC1.
What is the InChIKey of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is FNCYHUBFUKTLIV-UHFFFAOYSA-N. 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).
What are the key properties of 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 375.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(azepan-1-yl)pyrazin-2-yl]-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 1280797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).