4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C13H20N7S+ — CID 9232362

IUPAC4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1cnn(C[NH+]2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C13H19N7S/c1-2-18-10-16-20(13(18)21)11-17-6-8-19(9-7-17)12-14-4-3-5-15-12/h3-5,10H,2,6-9,11H2,1H3/p+1
InChIKeyQXRHYRAOGVEMLV-UHFFFAOYSA-O
MW306.42 g/mol
LogP-0.41
Rot. Bonds4

About 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9232362) has the molecular formula C13H20N7S+ and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9232362
Molecular FormulaC13H20N7S+
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1cnn(C[NH+]2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C13H19N7S/c1-2-18-10-16-20(13(18)21)11-17-6-8-19(9-7-17)12-14-4-3-5-15-12/h3-5,10H,2,6-9,11H2,1H3/p+1
InChIKeyQXRHYRAOGVEMLV-UHFFFAOYSA-O
XLogP-0.41
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232328
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319534
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232122
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
CID 9232372
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
CID 169034757
(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7480071
(5S,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9452774
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one
CID 9232367
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
butane;2-piperazin-1-ylpyrimidine
CID 144912345
2-(4-butan-2-ylpiperidin-1-yl)pyrimidine
CID 145314724

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9232362) is 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1cnn(C[NH+]2CCN(c3ncccn3)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is QXRHYRAOGVEMLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N7S/c1-2-18-10-16-20(13(18)21)11-17-6-8-19(9-7-17)12-14-4-3-5-15-12/h3-5,10H,2,6-9,11H2,1H3/p+1.
What are the key properties of 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 306.42 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).