1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)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)

2.1.3 InChI Key

AEFYFGMSRKDXHZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. N-(4-bromo-2-(1h-1,2,3,4-tetrazol-5-yl)phenyl)-n'-(3,5-bis(trifluoromethyl)phenyl)urea

2. Ns 3728

3. Ns-3728

4. Ns3728

5. Urea, N-(3,5-bis(trifluoromethyl)phenyl)-n'-(4-bromo-2-(2h-tetrazol-5-yl)phenyl)-

2.2.2 Depositor-Supplied Synonyms

1. Ns3728

2. 265646-85-3

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

4. 1-(3,5-bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2h-tetrazol-5-yl)phenyl)urea

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

6. Endovion (ns 3728)

7. Gtpl4273

8. Schembl1463101

9. Bs-45868

10. Hy-105917

11. Cs-0026942

12. F77066

13. Q27088062

14. (n-[3,5-bis(trifluoromethyl)-phenyl]-n'-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] Urea)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₉BrF₆N₆O
Molecular Weight	495.18 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	493.99254 g/mol
Monoisotopic Mass	493.99254 g/mol
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	586
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

Endovion