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Chemical ID: 3965452
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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