4-chloropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

• ChemBase ID: 63958
• Molecular Formular: C7H3ClN4
• Molecular Mass: 178.57852
• Monoisotopic Mass: 178.0046238
• SMILES: c1(Cl)c2n(ccc2C#N)ncn1
• Canonical SMILES: N#Cc1ccn2c1c(Cl)ncn2
• InChI: InChI=1S/C7H3ClN4/c8-7-6-5(3-9)1-2-12(6)11-4-10-7/h1-2,4H
• InChIKey: ZCOFQVBGPXFRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
• IUPAC Traditional name: 4-chloropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
• Synonyms: 4-Chloropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

Database IDs

• CAS Number: 1263286-52-7
• MDL Number: MFCD14706439
• PubChem SID: 162029697
• PubChem CID: 46942063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.477663
• LogD (pH = 7.4): 1.4776632
• Log P: 1.4776632
• Molar Refractivity: 56.3868 cm^3
• Polarizability: 16.900263 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%