4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H32N6S+2 — CID 9172279

IUPAC4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](Cn3nc(-c4ccncc4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C23H30N6S/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-29-23(30)26(3)22(25-29)21-8-10-24-11-9-21/h4-11,18H,12-17H2,1-3H3/p+2
InChIKeyYTPVFPOXFVFLOV-UHFFFAOYSA-P
MW424.62 g/mol
LogP1.08
Rot. Bonds6

About 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9172279) has the molecular formula C23H32N6S+2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID9172279
Molecular FormulaC23H32N6S+2
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](Cn3nc(-c4ccncc4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C23H30N6S/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-29-23(30)26(3)22(25-29)21-8-10-24-11-9-21/h4-11,18H,12-17H2,1-3H3/p+2
InChIKeyYTPVFPOXFVFLOV-UHFFFAOYSA-P
XLogP1.08
TPSA44.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 9172279) is 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CC(C)c1ccc(C[NH+]2CC[NH+](Cn3nc(-c4ccncc4)n(C)c3=S)CC2)cc1.
What is the InChIKey of 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is YTPVFPOXFVFLOV-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30N6S/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-29-23(30)26(3)22(25-29)21-8-10-24-11-9-21/h4-11,18H,12-17H2,1-3H3/p+2.
What are the key properties of 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 424.62 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9172279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).