3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline - CAS 181997-13-7

Catalog:	BB050034
Product Name:	3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline
CAS:	181997-13-7
Synonyms:	1-(4-amino-2-fluorophenyl)-1h-1,2,4-triazole; Benzenamine, 3-fluoro-4-(1H-1,2,4-triazol-1-yl)-

Technical Data

Computed Properties

IUPAC Name:	3-fluoro-4-(1,2,4-triazol-1-yl)aniline
Description:	3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline (CAS# 181997-13-7 ) is a useful research chemical.
Molecular Weight:	178.17
Molecular Formula:	C8H7FN4
Canonical SMILES:	C1=CC(=C(C=C1N)F)N2C=NC=N2
InChI:	InChI=1S/C8H7FN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
InChI Key:	VZQVLZBWWQBKFP-UHFFFAOYSA-N
Boiling Point:	378.6 °C at 760 mmHg
Density:	1.4 g/cm³

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Triazole/Tetrazole

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Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.0654744
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.0654744
Rotatable Bond Count:	1
Topological Polar Surface Area:	56.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1