CAS 1802430-54-1

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-methoxypyrimidine

2.1.2 InChI

InChI=1S/C13H9Cl2N5O/c1-21-13-5-10(16-7-17-13)9-4-8(14)2-3-11(9)20-6-12(15)18-19-20/h2-7H,1H3

2.1.3 InChI Key

XRSVMYCDLQNSBX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=NC=NC(=C1)C2=C(C=CC(=C2)Cl)N3C=C(N=N3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1802430-54-1

2. 4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-methoxypyrimidine

3. Schembl16972351

4. Xrsvmycdlqnsbx-uhfffaoysa-n

5. Sy345756

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉Cl₂N₅O
Molecular Weight	322.15 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	65.7
Heavy Atom Count	21
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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