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

C26H29N5O2S — CID 35931416

IUPAC4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C26H29N5O2S/c1-2-32-23-12-7-6-11-22(23)29-16-14-28(15-17-29)20-31-26(34)30(19-21-9-4-3-5-10-21)25(27-31)24-13-8-18-33-24/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeyWNKNVYQJWILGFR-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.90
Rot. Bonds8

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

4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (PubChem CID 35931416) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
PubChem CID35931416
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C26H29N5O2S/c1-2-32-23-12-7-6-11-22(23)29-16-14-28(15-17-29)20-31-26(34)30(19-21-9-4-3-5-10-21)25(27-31)24-13-8-18-33-24/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeyWNKNVYQJWILGFR-UHFFFAOYSA-N
XLogP4.90
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 34508231
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2090591
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 5237304
4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134007567
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55860180
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 41114999
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (CID 35931416) is 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is CCOc1ccccc1N1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1.
What is the InChIKey of 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is WNKNVYQJWILGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-32-23-12-7-6-11-22(23)29-16-14-28(15-17-29)20-31-26(34)30(19-21-9-4-3-5-10-21)25(27-31)24-13-8-18-33-24/h3-13,18H,2,14-17,19-20H2,1H3.
What are the key properties of 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 475.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 35931416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).