4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

C21H21N7S2 — CID 2635970

IUPAC4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C21H21N7S2/c29-21-27(16-25-11-13-26(14-12-25)20-22-9-5-10-23-20)24-19(18-8-4-15-30-18)28(21)17-6-2-1-3-7-17/h1-10,15H,11-14,16H2
InChIKeyBTAKZDCCLYEMAU-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.70
Rot. Bonds5

About 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2635970) has the molecular formula C21H21N7S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2635970
Molecular FormulaC21H21N7S2
Molecular Weight435.58 g/mol
Exact Mass435.13
IUPAC Name4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C21H21N7S2/c29-21-27(16-25-11-13-26(14-12-25)20-22-9-5-10-23-20)24-19(18-8-4-15-30-18)28(21)17-6-2-1-3-7-17/h1-10,15H,11-14,16H2
InChIKeyBTAKZDCCLYEMAU-UHFFFAOYSA-N
XLogP3.70
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2635970) is 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is BTAKZDCCLYEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S2/c29-21-27(16-25-11-13-26(14-12-25)20-22-9-5-10-23-20)24-19(18-8-4-15-30-18)28(21)17-6-2-1-3-7-17/h1-10,15H,11-14,16H2.
What are the key properties of 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 435.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2635970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).