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

C20H26N5OS2+ — CID 2106143

IUPAC4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1=S
InChIInChI=1S/C20H25N5OS2/c1-3-24-19(18-5-4-14-28-18)21-25(20(24)27)15-22-10-12-23(13-11-22)16-6-8-17(26-2)9-7-16/h4-9,14H,3,10-13,15H2,1-2H3/p+1
InChIKeyFZRLTLGSFBGRHK-UHFFFAOYSA-O
MW416.60 g/mol
LogP2.53
Rot. Bonds6

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

4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 2106143) has the molecular formula C20H26N5OS2+ and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID2106143
Molecular FormulaC20H26N5OS2+
Molecular Weight416.60 g/mol
Exact Mass416.16
IUPAC Name4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1=S
InChIInChI=1S/C20H25N5OS2/c1-3-24-19(18-5-4-14-28-18)21-25(20(24)27)15-22-10-12-23(13-11-22)16-6-8-17(26-2)9-7-16/h4-9,14H,3,10-13,15H2,1-2H3/p+1
InChIKeyFZRLTLGSFBGRHK-UHFFFAOYSA-O
XLogP2.53
TPSA39.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 27077058
2-(morpholin-4-ium-4-ylmethyl)-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 8019617
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285696
ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
CID 31945322
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2523501
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 2106143) is 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is CCn1c(-c2cccs2)nn(C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is FZRLTLGSFBGRHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5OS2/c1-3-24-19(18-5-4-14-28-18)21-25(20(24)27)15-22-10-12-23(13-11-22)16-6-8-17(26-2)9-7-16/h4-9,14H,3,10-13,15H2,1-2H3/p+1.
What are the key properties of 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 416.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2106143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).