2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H22N6S — CID 42598006

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C19H22N6S/c1-22-11-13-23(14-12-22)15-24-19(26)25(17-5-3-2-4-6-17)18(21-24)16-7-9-20-10-8-16/h2-10H,11-15H2,1H3
InChIKeyRPQQHWWKQZCQQO-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.67
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 42598006) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID42598006
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C19H22N6S/c1-22-11-13-23(14-12-22)15-24-19(26)25(17-5-3-2-4-6-17)18(21-24)16-7-9-20-10-8-16/h2-10H,11-15H2,1H3
InChIKeyRPQQHWWKQZCQQO-UHFFFAOYSA-N
XLogP2.67
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
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 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 42598006) is 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CN1CCN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is RPQQHWWKQZCQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-22-11-13-23(14-12-22)15-24-19(26)25(17-5-3-2-4-6-17)18(21-24)16-7-9-20-10-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 366.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 42598006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).