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

C21H25N5OS — CID 17495307

IUPAC2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-n2c(C)nn(CN3CCN(c4ccccc4O)CC3)c2=S)c1
InChIInChI=1S/C21H25N5OS/c1-16-6-5-7-18(14-16)26-17(2)22-25(21(26)28)15-23-10-12-24(13-11-23)19-8-3-4-9-20(19)27/h3-9,14,27H,10-13,15H2,1-2H3
InChIKeyFJVCVUHTBFQWJK-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.51
Rot. Bonds4

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

2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 17495307) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID17495307
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-n2c(C)nn(CN3CCN(c4ccccc4O)CC3)c2=S)c1
InChIInChI=1S/C21H25N5OS/c1-16-6-5-7-18(14-16)26-17(2)22-25(21(26)28)15-23-10-12-24(13-11-23)19-8-3-4-9-20(19)27/h3-9,14,27H,10-13,15H2,1-2H3
InChIKeyFJVCVUHTBFQWJK-UHFFFAOYSA-N
XLogP3.51
TPSA49.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione (CID 17495307) is 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione is Cc1cccc(-n2c(C)nn(CN3CCN(c4ccccc4O)CC3)c2=S)c1.
What is the InChIKey of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is FJVCVUHTBFQWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-16-6-5-7-18(14-16)26-17(2)22-25(21(26)28)15-23-10-12-24(13-11-23)19-8-3-4-9-20(19)27/h3-9,14,27H,10-13,15H2,1-2H3.
What are the key properties of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione?
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 395.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 17495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).