Chemical ID: 3965452

CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2
Chemical ID:
3965452
Name [?]:
2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile
SMILES [?]:
CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2
InChi [?]:
InChI=1/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,13,14,7,9,11,17,4,15,21,19,8,6,10,2,12,5,16,20,22,18/E:(1,2,3,4)(5,6)(9,10)(14,15)(16,17)(18,19)/rA:22nCCCCNCCCCCCCCCCNCNCNCN/rB:s1;s2;s2;t4;s2;s6;d7;s8;d9;d6s10;s10;s12;s12;s12;t15;s8;s17;s18;d19;s20;s18d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H19N5
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.4378
Area:518.784
Solvation:-3.53181
Coulombic:-16.402
Bond Count [?]
All:23
Single:16
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:293.366
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.37
LogP (Chemaxon):3.68

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