4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-4H-1,2,4-triazole

• ChemBase ID: 288092
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: Cc1nnc([C@@H]2NCCC2)n1Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(C)nnc1[C@H]1CCCN1
• InChI: InChI=1S/C14H17ClN4/c1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-9H2,1H3/t13-/m1/s1
• InChIKey: VJEBLYRZZRUHKU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
• Synonyms: 4-(4-Chlorobenzyl)-3-methyl-5-((R)-pyrrolidin-2-yl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 1140495-90-4
• MDL Number: MFCD12924849
• PubChem SID: 180673623
• PubChem CID: 46911907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0831531
• LogD (pH = 7.4): 0.53400993
• Log P: 1.8188517
• Molar Refractivity: 77.8451 cm^3
• Polarizability: 29.4057 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%