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

C22H28N6S — CID 9279467

IUPAC4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN2CCN(Cc3cccc(C)c3)CC2)c1=S
InChIInChI=1S/C22H28N6S/c1-3-27-21(20-7-9-23-10-8-20)24-28(22(27)29)17-26-13-11-25(12-14-26)16-19-6-4-5-18(2)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyUKLLMBHYCKRYPY-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.58
Rot. Bonds6

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

4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9279467) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID9279467
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN2CCN(Cc3cccc(C)c3)CC2)c1=S
InChIInChI=1S/C22H28N6S/c1-3-27-21(20-7-9-23-10-8-20)24-28(22(27)29)17-26-13-11-25(12-14-26)16-19-6-4-5-18(2)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyUKLLMBHYCKRYPY-UHFFFAOYSA-N
XLogP3.58
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 55464170
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 135476535
4-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964690

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 9279467) is 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCn1c(-c2ccncc2)nn(CN2CCN(Cc3cccc(C)c3)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is UKLLMBHYCKRYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-3-27-21(20-7-9-23-10-8-20)24-28(22(27)29)17-26-13-11-25(12-14-26)16-19-6-4-5-18(2)15-19/h4-10,15H,3,11-14,16-17H2,1-2H3.
What are the key properties of 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 408.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9279467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).