N-(1H-indol-5-ylmethyl)-4-(1H-1,2,4-triazol-1-ylmethyl)aniline

• ChemBase ID: 28493
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: n1cnn(c1)Cc1ccc(NCc2cc3c([nH]cc3)cc2)cc1
• Canonical SMILES: c1[nH]c2c(c1)cc(cc2)CNc1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C18H17N5/c1-4-17(5-2-14(1)11-23-13-19-12-22-23)21-10-15-3-6-18-16(9-15)7-8-20-18/h1-9,12-13,20-21H,10-11H2
• InChIKey: OEHDGTMOBNLJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-ylmethyl)-4-(1H-1,2,4-triazol-1-ylmethyl)aniline
• IUPAC Traditional name: N-(1H-indol-5-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
• Synonyms: N-(1H-Indol-5-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amine

Database IDs

• MDL Number: MFCD09972012
• PubChem SID: 160991800
• PubChem CID: 16767510

CALCULATED PROPERTIES

• Acid pKa: 16.408426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7212224
• LogD (pH = 7.4): 2.7348955
• Log P: 2.7350726
• Molar Refractivity: 104.641 cm^3
• Polarizability: 35.417107 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false