5-Ethyltetrazole - CAS 16687-59-5

Catalog:	BB012327
Product Name:	5-Ethyltetrazole
CAS:	16687-59-5
Synonyms:	5-ethyl-2H-tetrazole; 5-ethyl-2H-tetrazole

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Computed Properties

IUPAC Name:	5-ethyl-2H-tetrazole
Description:	5-Ethyltetrazole (CAS# 16687-59-5) is a useful research chemical compound.
Molecular Weight:	98.11
Molecular Formula:	C3H6N4
Canonical SMILES:	CCC1=NNN=N1
InChI:	InChI=1S/C3H6N4/c1-2-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
InChI Key:	KYRMPMCAOPMOIR-UHFFFAOYSA-N
Boiling Point:	232.5 °C at 760 mmHg
Density:	1.222 g/cm³
LogP:	-0.23790

Publication Number	Title	Priority Date
WO-2020210831-A1	Inhibitors of cd40-cd154 binding	20190412
WO-2015179308-A1	Boronic acid derivatives and therapeutic uses thereof	20140519
WO-2015171474-A1	Beta-tetrazolyl-propionic acids as metallo-beta-lactamase inhibitors	20140509
WO-2015144605-A1	Bicyclic compounds as autotaxin (atx) and lysophosphatidic acid (lpa) production inhibitors	20140326
WO-2015136017-A1	Methods and compositions for modulating estrogen receptor mutants	20140313

PMID	Publication Date	Title	Journal
18271486	20071207	Microwave synthesis of mono- and bis-tetrazolato complexes via 1,3-dipolar cycloaddition of organonitriles with platinum(II)-bound azides	Dalton transactions (Cambridge, England : 2003)

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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:	54.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.059246208
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	98.059246208
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3