2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C23H28N5OS+ — CID 9324593

IUPAC2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2cccnc2)nn(C[NH+]2CCC[C@H]2c2ccc(OCC)cc2)c1=S
InChIInChI=1S/C23H27N5OS/c1-3-14-27-22(19-7-5-13-24-16-19)25-28(23(27)30)17-26-15-6-8-21(26)18-9-11-20(12-10-18)29-4-2/h3,5,7,9-13,16,21H,1,4,6,8,14-15,17H2,2H3/p+1/t21-/m0/s1
InChIKeyDLFWCPQQBGLFPC-NRFANRHFSA-O
MW422.58 g/mol
LogP3.44
Rot. Bonds8

About 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 9324593) has the molecular formula C23H28N5OS+ and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID9324593
Molecular FormulaC23H28N5OS+
Molecular Weight422.58 g/mol
Exact Mass422.20
IUPAC Name2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2cccnc2)nn(C[NH+]2CCC[C@H]2c2ccc(OCC)cc2)c1=S
InChIInChI=1S/C23H27N5OS/c1-3-14-27-22(19-7-5-13-24-16-19)25-28(23(27)30)17-26-15-6-8-21(26)18-9-11-20(12-10-18)29-4-2/h3,5,7,9-13,16,21H,1,4,6,8,14-15,17H2,2H3/p+1/t21-/m0/s1
InChIKeyDLFWCPQQBGLFPC-NRFANRHFSA-O
XLogP3.44
TPSA49.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 9324593) is 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is C=CCn1c(-c2cccnc2)nn(C[NH+]2CCC[C@H]2c2ccc(OCC)cc2)c1=S.
What is the InChIKey of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is DLFWCPQQBGLFPC-NRFANRHFSA-O. The full InChI is InChI=1S/C23H27N5OS/c1-3-14-27-22(19-7-5-13-24-16-19)25-28(23(27)30)17-26-15-6-8-21(26)18-9-11-20(12-10-18)29-4-2/h3,5,7,9-13,16,21H,1,4,6,8,14-15,17H2,2H3/p+1/t21-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 422.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).