4-(((4-(4-BR-Phenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
Basic information
- CAS
477333-08-7- Standard SMILES
N#Cc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1- InChIKey
LOPVJMSFQKBHKZ-UHFFFAOYSA-N- Molecular formula
- C21H14BrN5S
- Average molar mass
- 448.3 g/mol
- Monoisotopic mass
- 447.01533
Names & identifiers
- Preferred name
- 4-(((4-(4-BR-Phenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
- IUPAC
- 4-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Names & synonyms
477333-08-74-(((4-(4-BR-PHENYL)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ME)BENZONITRILERefChem:508598650-044-54-(((4-(4-Bromophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile4-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrileZINC11209724-({[4-(4-bromophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrileMFCD03474491STK039890ZINC01120972AKOS002174365
Show more names
ZINC000001120972ST50060744N#Cc1ccc(cc1)CSc1nnc(n1c1ccc(cc1)Br)c1ccncc1C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)C#N4(((4(4BROMOPHENYL)5(PYRIDIN4YL)4H124TRIAZOL3YL)SULFANYL)METHYL)BENZONITRILE4(((4(4BROMOPHENYL)5(PYRIDIN4YL)4H124TRIAZOL3YL)THIO)METHYL)BENZONITRILE4((4(4BROMOPHENYL)5(4PYRIDYL)124TRIAZOL3YLTHIO)METHYL)BENZENECARBONITRILE4((4(4BROMOPHENYL)5PYRIDIN4YL124TRIAZOL3YL)SULFANYLMETHYL)BENZONITRILE
Database identifiers
- CAS
477333-08-7- PubChem CID
- 1297686
- EC Number
- 650-044-5
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 532
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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