4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C12H16N6S — CID 83018417

IUPAC4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(n2c(-c3cccnc3)n[nH]c2=S)CC1
InChIInChI=1S/C12H16N6S/c1-16-5-7-17(8-6-16)18-11(14-15-12(18)19)10-3-2-4-13-9-10/h2-4,9H,5-8H2,1H3,(H,15,19)
InChIKeyHYDADMALHLYLKI-UHFFFAOYSA-N
MW276.37 g/mol
LogP0.89
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 83018417) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID83018417
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(n2c(-c3cccnc3)n[nH]c2=S)CC1
InChIInChI=1S/C12H16N6S/c1-16-5-7-17(8-6-16)18-11(14-15-12(18)19)10-3-2-4-13-9-10/h2-4,9H,5-8H2,1H3,(H,15,19)
InChIKeyHYDADMALHLYLKI-UHFFFAOYSA-N
XLogP0.89
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 83018417) is 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CN1CCN(n2c(-c3cccnc3)n[nH]c2=S)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HYDADMALHLYLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-16-5-7-17(8-6-16)18-11(14-15-12(18)19)10-3-2-4-13-9-10/h2-4,9H,5-8H2,1H3,(H,15,19).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).