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

C21H26N6OS — CID 2090591

IUPAC2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1
InChIInChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyYWYJWUUVPPKGQD-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.19
Rot. Bonds6

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

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 2090591) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID2090591
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1
InChIInChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyYWYJWUUVPPKGQD-UHFFFAOYSA-N
XLogP3.19
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.19
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 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 2090591) is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is YWYJWUUVPPKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 410.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2090591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).