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

C20H23N7S — CID 9280699

IUPAC4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3ccncc3)CC2)nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C20H23N7S/c28-20-26(15-24-11-13-25(14-12-24)17-5-9-22-10-6-17)23-19(27(20)18-1-2-18)16-3-7-21-8-4-16/h3-10,18H,1-2,11-15H2
InChIKeyMBTWFISIYBHSHY-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.99
Rot. Bonds5

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

4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9280699) has the molecular formula C20H23N7S and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9280699
Molecular FormulaC20H23N7S
Molecular Weight393.52 g/mol
Exact Mass393.17
IUPAC Name4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3ccncc3)CC2)nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C20H23N7S/c28-20-26(15-24-11-13-25(14-12-24)17-5-9-22-10-6-17)23-19(27(20)18-1-2-18)16-3-7-21-8-4-16/h3-10,18H,1-2,11-15H2
InChIKeyMBTWFISIYBHSHY-UHFFFAOYSA-N
XLogP2.99
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
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-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9280699) is 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is S=c1n(CN2CCN(c3ccncc3)CC2)nc(-c2ccncc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is MBTWFISIYBHSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7S/c28-20-26(15-24-11-13-25(14-12-24)17-5-9-22-10-6-17)23-19(27(20)18-1-2-18)16-3-7-21-8-4-16/h3-10,18H,1-2,11-15H2.
What are the key properties of 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 393.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9280699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).