5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C25H26FN7OS — CID 26939336

IUPAC5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)n2-c2ccccc2F)cc1
InChIInChI=1S/C25H26FN7OS/c1-2-34-20-10-8-19(9-11-20)23-29-32(25(35)33(23)22-7-4-3-6-21(22)26)18-30-14-16-31(17-15-30)24-27-12-5-13-28-24/h3-13H,2,14-18H2,1H3
InChIKeyCBRKSXQYHXJMLB-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.18
Rot. Bonds7

About 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 26939336) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID26939336
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)n2-c2ccccc2F)cc1
InChIInChI=1S/C25H26FN7OS/c1-2-34-20-10-8-19(9-11-20)23-29-32(25(35)33(23)22-7-4-3-6-21(22)26)18-30-14-16-31(17-15-30)24-27-12-5-13-28-24/h3-13H,2,14-18H2,1H3
InChIKeyCBRKSXQYHXJMLB-UHFFFAOYSA-N
XLogP4.18
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2090591
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2635970
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione
CID 23769180
5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 56935132
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2449429
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 135476535
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 26937735

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 26939336) is 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is CCOc1ccc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)n2-c2ccccc2F)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is CBRKSXQYHXJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-2-34-20-10-8-19(9-11-20)23-29-32(25(35)33(23)22-7-4-3-6-21(22)26)18-30-14-16-31(17-15-30)24-27-12-5-13-28-24/h3-13H,2,14-18H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 491.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 26939336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).