2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C19H23N4O2S2+ — CID 9285281

IUPAC2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2Cn2[nH]c(-c3cccs3)nc2=S)c1
InChIInChI=1S/C19H22N4O2S2/c1-24-13-7-8-16(25-2)14(11-13)15-5-3-9-22(15)12-23-19(26)20-18(21-23)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,21,26)/p+1/t15-/m1/s1
InChIKeyFEMPSKOOYVSSCF-OAHLLOKOSA-O
MW403.55 g/mol
LogP3.06
Rot. Bonds6

About 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 9285281) has the molecular formula C19H23N4O2S2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID9285281
Molecular FormulaC19H23N4O2S2+
Molecular Weight403.55 g/mol
Exact Mass403.13
IUPAC Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2Cn2[nH]c(-c3cccs3)nc2=S)c1
InChIInChI=1S/C19H22N4O2S2/c1-24-13-7-8-16(25-2)14(11-13)15-5-3-9-22(15)12-23-19(26)20-18(21-23)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,21,26)/p+1/t15-/m1/s1
InChIKeyFEMPSKOOYVSSCF-OAHLLOKOSA-O
XLogP3.06
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321338
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9285389
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4847677
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is COc1ccc(OC)c([C@H]2CCC[NH+]2Cn2[nH]c(-c3cccs3)nc2=S)c1.
What is the InChIKey of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is FEMPSKOOYVSSCF-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H22N4O2S2/c1-24-13-7-8-16(25-2)14(11-13)15-5-3-9-22(15)12-23-19(26)20-18(21-23)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,21,26)/p+1/t15-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 403.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).