5-(3-Bromophenyl)-1H-tetrazole - CAS 3440-99-1

Catalog:	BB022123
Product Name:	5-(3-Bromophenyl)-1H-tetrazole
CAS:	3440-99-1
Synonyms:	5-(3-bromophenyl)-2H-tetrazole; 5-(3-bromophenyl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(3-bromophenyl)-2H-tetrazole
Description:	5-(3-Bromophenyl)-1H-tetrazole (CAS# 3440-99-1) is a useful research chemical.
Molecular Weight:	225.05
Molecular Formula:	C7H5BrN4
Canonical SMILES:	C1=CC(=CC(=C1)Br)C2=NNN=N2
InChI:	InChI=1S/C7H5BrN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChI Key:	UVKPUDRFBHSFJH-UHFFFAOYSA-N
Boiling Point:	390.7 °C at 760 mmHg
Density:	1.745 g/cm³
LogP:	1.62920

Publication Number	Title	Priority Date
WO-2020117832-A1	Small molecule inhibitors of the bfrb:bfd interaction	20181204
KR-20190110740-A	Novel aryl or heteroaryl triazolone derivatives or its salt and pharmaceutical compositions comprising the same	20180321
TW-202003476-A	Novel aryl or heteroaryl triazolone derivatives or salts thereof, or pharmaceutical compositions comprising the same	20180321
US-10562865-B2	Aryl or heteroaryl triazolone derivatives or salts thereof, or pharmaceutical compositions comprising the same	20180321
US-2019308944-A1	Novel aryl or heteroaryl triazolone derivatives or salts thereof, or pharmaceutical compositions comprising the same	20180321

PMID	Publication Date	Title	Journal
18835718	20081101	Inhibition of the CRM1-mediated nucleocytoplasmic transport by N-azolylacrylates: structure-activity relationship and mechanism of action	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.96976
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.96976
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8