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

C19H27N4O2S+ — CID 9285485

IUPAC5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cn2nc(C3CC3)n(C)c2=S)c(OC)c1
InChIInChI=1S/C19H26N4O2S/c1-21-18(13-6-7-13)20-23(19(21)26)12-22-10-4-5-16(22)15-9-8-14(24-2)11-17(15)25-3/h8-9,11,13,16H,4-7,10,12H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHMYUXHNQFSRPAU-INIZCTEOSA-O
MW375.52 g/mol
LogP2.22
Rot. Bonds6

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

5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9285485) has the molecular formula C19H27N4O2S+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID9285485
Molecular FormulaC19H27N4O2S+
Molecular Weight375.52 g/mol
Exact Mass375.18
IUPAC Name5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cn2nc(C3CC3)n(C)c2=S)c(OC)c1
InChIInChI=1S/C19H26N4O2S/c1-21-18(13-6-7-13)20-23(19(21)26)12-22-10-4-5-16(22)15-9-8-14(24-2)11-17(15)25-3/h8-9,11,13,16H,4-7,10,12H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHMYUXHNQFSRPAU-INIZCTEOSA-O
XLogP2.22
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.22
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 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 9285485) is 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc([C@@H]2CCC[NH+]2Cn2nc(C3CC3)n(C)c2=S)c(OC)c1.
What is the InChIKey of 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is HMYUXHNQFSRPAU-INIZCTEOSA-O. The full InChI is InChI=1S/C19H26N4O2S/c1-21-18(13-6-7-13)20-23(19(21)26)12-22-10-4-5-16(22)15-9-8-14(24-2)11-17(15)25-3/h8-9,11,13,16H,4-7,10,12H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 375.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).