4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C17H24N7S+ — CID 9232328

IUPAC4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCN(c3ncccn3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C17H23N7S/c25-17-23(20-15(13-2-3-13)24(17)14-4-5-14)12-21-8-10-22(11-9-21)16-18-6-1-7-19-16/h1,6-7,13-14H,2-5,8-12H2/p+1
InChIKeyFYKJIDLFSIETDY-UHFFFAOYSA-O
MW358.50 g/mol
LogP0.78
Rot. Bonds5

About 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9232328) has the molecular formula C17H24N7S+ and a molecular weight of 358.50 g/mol. Its IUPAC name is 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9232328
Molecular FormulaC17H24N7S+
Molecular Weight358.50 g/mol
Exact Mass358.18
IUPAC Name4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCN(c3ncccn3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C17H23N7S/c25-17-23(20-15(13-2-3-13)24(17)14-4-5-14)12-21-8-10-22(11-9-21)16-18-6-1-7-19-16/h1,6-7,13-14H,2-5,8-12H2/p+1
InChIKeyFYKJIDLFSIETDY-UHFFFAOYSA-O
XLogP0.78
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 50.78
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 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9232328) is 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CCN(c3ncccn3)CC2)nc(C2CC2)n1C1CC1.
What is the InChIKey of 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is FYKJIDLFSIETDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7S/c25-17-23(20-15(13-2-3-13)24(17)14-4-5-14)12-21-8-10-22(11-9-21)16-18-6-1-7-19-16/h1,6-7,13-14H,2-5,8-12H2/p+1.
What are the key properties of 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 358.50 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclopropyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).