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

C22H26N6OS — CID 23300039

IUPAC2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S
InChIInChI=1S/C22H26N6OS/c1-3-12-27-21(18-8-10-23-11-9-18)24-28(22(27)30)17-25-13-15-26(16-14-25)19-6-4-5-7-20(19)29-2/h3-11H,1,12-17H2,2H3
InChIKeyWBMSAXLHFHHENZ-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.45
Rot. Bonds7

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

2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 23300039) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID23300039
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S
InChIInChI=1S/C22H26N6OS/c1-3-12-27-21(18-8-10-23-11-9-18)24-28(22(27)30)17-25-13-15-26(16-14-25)19-6-4-5-7-20(19)29-2/h3-11H,1,12-17H2,2H3
InChIKeyWBMSAXLHFHHENZ-UHFFFAOYSA-N
XLogP3.45
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2090591
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849024
4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 5237304
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7911105
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 23300039) is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is C=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is WBMSAXLHFHHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-3-12-27-21(18-8-10-23-11-9-18)24-28(22(27)30)17-25-13-15-26(16-14-25)19-6-4-5-7-20(19)29-2/h3-11H,1,12-17H2,2H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 422.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 23300039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).