4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione

C25H32N6S — CID 55860966

IUPAC4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(N3CCCC3)nn(CN3CCN(C)CC3c3ccccc3)c2=S)cc1
InChIInChI=1S/C25H32N6S/c1-20-10-12-22(13-11-20)31-24(28-14-6-7-15-28)26-30(25(31)32)19-29-17-16-27(2)18-23(29)21-8-4-3-5-9-21/h3-5,8-13,23H,6-7,14-19H2,1-2H3
InChIKeyAGXNEJRSDDPDNC-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.26
Rot. Bonds5

About 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione

4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione (PubChem CID 55860966) has the molecular formula C25H32N6S and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione
PubChem CID55860966
Molecular FormulaC25H32N6S
Molecular Weight448.64 g/mol
Exact Mass448.24
IUPAC Name4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(N3CCCC3)nn(CN3CCN(C)CC3c3ccccc3)c2=S)cc1
InChIInChI=1S/C25H32N6S/c1-20-10-12-22(13-11-20)31-24(28-14-6-7-15-28)26-30(25(31)32)19-29-17-16-27(2)18-23(29)21-8-4-3-5-9-21/h3-5,8-13,23H,6-7,14-19H2,1-2H3
InChIKeyAGXNEJRSDDPDNC-UHFFFAOYSA-N
XLogP4.26
TPSA32.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.26
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 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione (CID 55860966) is 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione is Cc1ccc(-n2c(N3CCCC3)nn(CN3CCN(C)CC3c3ccccc3)c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione?
The InChIKey is AGXNEJRSDDPDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6S/c1-20-10-12-22(13-11-20)31-24(28-14-6-7-15-28)26-30(25(31)32)19-29-17-16-27(2)18-23(29)21-8-4-3-5-9-21/h3-5,8-13,23H,6-7,14-19H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione?
4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione has a molecular weight of 448.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55860966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).