Home Nitriles 2-[3-(1H-1,2,4-triazol-1-yl)propoxy]benzonitrile

2-[3-(1H-1,2,4-triazol-1-yl)propoxy]benzonitrile

CAS No.:
695158-11-3
Catalog Number:
AG01AJS3
Molecular Formula:
C12H12N4O
Molecular Weight:
228.2499
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Product Description
Catalog Number:
AG01AJS3
Chemical Name:
2-[3-(1H-1,2,4-triazol-1-yl)propoxy]benzonitrile
CAS Number:
695158-11-3
Molecular Formula:
C12H12N4O
Molecular Weight:
228.2499
MDL Number:
MFCD05986830
IUPAC Name:
2-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
InChI:
InChI=1S/C12H12N4O/c13-8-11-4-1-2-5-12(11)17-7-3-6-16-10-14-9-15-16/h1-2,4-5,9-10H,3,6-7H2
InChI Key:
RYXZALPLWZEMKM-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1OCCCn1cncn1
Properties
Complexity:
275  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.101g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.255g/mol
Monoisotopic Mass:
228.101g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
63.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties