2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C19H23N5OS2 — CID 9325351

IUPAC2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cc1
InChIInChI=1S/C19H23N5OS2/c1-25-16-6-4-15(5-7-16)13-22-8-10-23(11-9-22)14-24-19(26)20-18(21-24)17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,21,26)
InChIKeyNSRNWXPRLNXSOW-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.45
Rot. Bonds6

About 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 9325351) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID9325351
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cc1
InChIInChI=1S/C19H23N5OS2/c1-25-16-6-4-15(5-7-16)13-22-8-10-23(11-9-22)14-24-19(26)20-18(21-24)17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,21,26)
InChIKeyNSRNWXPRLNXSOW-UHFFFAOYSA-N
XLogP3.45
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 9245127
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 27076012
5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 9332176
1-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole
CID 70375481
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9285281
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 51568408
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 9325351) is 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is COc1ccc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is NSRNWXPRLNXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-25-16-6-4-15(5-7-16)13-22-8-10-23(11-9-22)14-24-19(26)20-18(21-24)17-3-2-12-27-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,21,26).
What are the key properties of 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 401.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9325351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).