CAS 101831-36-1 Clazuril (HCID 58901)

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Basic information

CAS: 101831-36-1
Standard SMILES: N#CC(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIKey: QUUTUGLQZLNABV-UHFFFAOYSA-N
Molecular formula: C17H10Cl2N4O2
Average molar mass: 373.2 g/mol
Monoisotopic mass: 372.01808092

Names & identifiers

Preferred name: Clazuril
IUPAC: 2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
English name: Clazuril
Molecular formula: C17H10Cl2N4O2
Molecular weight: 373.198

Names & synonyms

CLAZURIL101831-36-1ClazuriloClazurilumR-62690R62,690O8W0R05772Benzeneacetonitrile, 2-chloro-alpha-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-RefChem:918804(+-)-(2-Chloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)-(p-chlorophenyl)acetonitrile2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-chlorophenyl)acetonitrile(2-Chloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)(p-chlorophenyl)acetonitrile

Show more names

R62690Clazuril CRS/A1A

(2RS)-[2-Chloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl](4-chlorophenyl)acetonitrileClazurilum [Latin]Clazurilo [Spanish]Clazuril [USAN:INN:BAN]Clazuril?UNII-O8W0R05772Clazuril CRSR 62690

Database identifiers

CAS: 101831-36-1
PubChem CID: 58901
DTXSID: DTXSID30869364

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 85.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 609

Physicochemical properties

Melting point: 196.8 ° · 196.8°
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.16 · 6.16±0.20(Predicted)
Major Application: pharmaceutical (small molecule)
InChI: 1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)
InChIKey: QUUTUGLQZLNABV-UHFFFAOYSA-N
SMILES: Clc1c(ccc(c1)[n]3nc[c]([nH][c]3=O)=O)C(c2ccc(cc2)Cl)C#N
FDA UNII: 8 W0R05772 · O8W0R05772
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24