potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanide

• ChemBase ID: 245680
• Molecular Formular: C14H22KN5O2S
• Molecular Mass: 363.52008
• Monoisotopic Mass: 363.11312765
• SMILES: n1(c(nnc1[S-])CN1C(=O)CCC1)CCCN1CCOCC1.[K+]
• Canonical SMILES: O=C1CCCN1Cc1nnc(n1CCCN1CCOCC1)[S-].[K+]
• InChI: InChI=1S/C14H23N5O2S.K/c20-13-3-1-5-18(13)11-12-15-16-14(22)19(12)6-2-4-17-7-9-21-10-8-17;/h1-11H2,(H,16,22);/q;+1/p-1
• InChIKey: NLWNDUNWNHSGEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanide
• IUPAC Traditional name: potassium {4-[3-(morpholin-4-yl)propyl]-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl}sulfanide
• Synonyms: potassium 4-(3-morpholin-4-ylpropyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiolate

Database IDs

• MDL Number: MFCD06674582
• PubChem SID: 164301590
• PubChem CID: 23715664

CALCULATED PROPERTIES

• Acid pKa: 7.906023
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9840318
• LogD (pH = 7.4): -0.96666175
• Log P: -0.99435914
• Molar Refractivity: 85.7663 cm^3
• Polarizability: 33.647587 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.219

Product Information

• Purity: 95%