1-Phenyl-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine - CAS 98175-84-9

Catalog:	BB058181
Product Name:	1-Phenyl-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CAS:	98175-84-9
Synonyms:	4,5,6,7-Tetrahydro-1-phenyl-1H-1,2,3-triazolo[4,5-c]pyridine

Technical Data

IUPAC Name:	1-phenyl-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
Description:	1-Phenyl-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is a reagent that is used in the preparation of 5-(N-isopropylthiocarbamoyl)-2-azaspinaceamines by condensation of substituted tetrahydrotriazolopyridines with iso-Pr isothiocyanate.
Molecular Weight:	200.24
Molecular Formula:	C11H12N4
Canonical SMILES:	C1CNCC2=C1N(N=N2)C3=CC=CC=C3
InChI:	InChI=1S/C11H12N4/c1-2-4-9(5-3-1)15-11-6-7-12-8-10(11)13-14-15/h1-5,12H,6-8H2
InChI Key:	YNYQXVGPQRXGCM-UHFFFAOYSA-N
References:	Smolyar, N., et al. Pharm Chem. J., 38, 359 (2004).

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.1061964
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	200.1061964
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8