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

C13H19N7S — CID 44514519

IUPAC4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccncc3)n(N)c2=S)CC1
InChIInChI=1S/C13H19N7S/c1-17-6-8-18(9-7-17)10-19-13(21)20(14)12(16-19)11-2-4-15-5-3-11/h2-5H,6-10,14H2,1H3
InChIKeyMPSGANTVLCGSPB-UHFFFAOYSA-N
MW305.41 g/mol
LogP0.39
Rot. Bonds3

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

4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 44514519) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID44514519
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3ccncc3)n(N)c2=S)CC1
InChIInChI=1S/C13H19N7S/c1-17-6-8-18(9-7-17)10-19-13(21)20(14)12(16-19)11-2-4-15-5-3-11/h2-5H,6-10,14H2,1H3
InChIKeyMPSGANTVLCGSPB-UHFFFAOYSA-N
XLogP0.39
TPSA68.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 44514519) is 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CN1CCN(Cn2nc(-c3ccncc3)n(N)c2=S)CC1.
What is the InChIKey of 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is MPSGANTVLCGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-17-6-8-18(9-7-17)10-19-13(21)20(14)12(16-19)11-2-4-15-5-3-11/h2-5H,6-10,14H2,1H3.
What are the key properties of 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 305.41 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 44514519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).