3-[3,5-bis(trifluoromethyl)phenyl]-1-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

CAS: 265646-85-3

Formula: C16H9BrF6N6O

SMILES: FC(F)(F)C1=CC(=CC(NC(=O)NC2=CC(Br)=CC=C2C2=NNN=N2)=C1)C(F)(F)F

IUPAC: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

InChI: InChI=1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

Composition: C (38.81%), H (1.83%), Br (16.14%), F (23.02%), N (16.97%), O (3.23%)

Molar Mass: 495.183

Atom Count: 39

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	493.992541
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	OQRAKHDEGGGWQO-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	112.99
Topological Polar Surface Area	95.59
Polarizability	35.19
Ring Count	3
Rotatable Bond Count	5

Suppliers

Molnova Chemicals

Supplier Profile

Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	265646-85-3		$41.28-$924.16$41.28$58.86$102.43$201.04$362.33$616.11$924.16