2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

C23H29N4O2S+ — CID 9285565

IUPAC2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(C[NH+]2CCC[C@H]2c2ccc(OC)cc2OC)c1=S
InChIInChI=1S/C23H28N4O2S/c1-4-26-22(17-9-6-5-7-10-17)24-27(23(26)30)16-25-14-8-11-20(25)19-13-12-18(28-2)15-21(19)29-3/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyLMFCTTJBBAJHLW-FQEVSTJZSA-O
MW425.58 g/mol
LogP3.50
Rot. Bonds7

About 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 9285565) has the molecular formula C23H29N4O2S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID9285565
Molecular FormulaC23H29N4O2S+
Molecular Weight425.58 g/mol
Exact Mass425.20
IUPAC Name2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(C[NH+]2CCC[C@H]2c2ccc(OC)cc2OC)c1=S
InChIInChI=1S/C23H28N4O2S/c1-4-26-22(17-9-6-5-7-10-17)24-27(23(26)30)16-25-14-8-11-20(25)19-13-12-18(28-2)15-21(19)29-3/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyLMFCTTJBBAJHLW-FQEVSTJZSA-O
XLogP3.50
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (CID 9285565) is 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(C[NH+]2CCC[C@H]2c2ccc(OC)cc2OC)c1=S.
What is the InChIKey of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is LMFCTTJBBAJHLW-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H28N4O2S/c1-4-26-22(17-9-6-5-7-10-17)24-27(23(26)30)16-25-14-8-11-20(25)19-13-12-18(28-2)15-21(19)29-3/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 425.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).