4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

C13H18N6OS — CID 11580357

IUPAC4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1CCCN1CCOCC1
InChIInChI=1S/C13H18N6OS/c21-13-17-16-12(11-10-14-2-3-15-11)19(13)5-1-4-18-6-8-20-9-7-18/h2-3,10H,1,4-9H2,(H,17,21)
InChIKeyQNSKHHZMDAJEMA-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.12
Rot. Bonds5

About 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 11580357) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID11580357
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1CCCN1CCOCC1
InChIInChI=1S/C13H18N6OS/c21-13-17-16-12(11-10-14-2-3-15-11)19(13)5-1-4-18-6-8-20-9-7-18/h2-3,10H,1,4-9H2,(H,17,21)
InChIKeyQNSKHHZMDAJEMA-UHFFFAOYSA-N
XLogP1.12
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 11580357) is 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cnccn2)n1CCCN1CCOCC1.
What is the InChIKey of 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QNSKHHZMDAJEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c21-13-17-16-12(11-10-14-2-3-15-11)19(13)5-1-4-18-6-8-20-9-7-18/h2-3,10H,1,4-9H2,(H,17,21).
What are the key properties of 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11580357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).