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Chemical ID: 5728256
Chemical ID:
5728256
Name [?]:
N-(2,4-dihydro-1,2,4-triazol-3-ylidene)-2-phenoxy-butanamide
SMILES [?]:
CCC(C(=O)N=c1[nH]cn[nH]1)Oc2ccccc2
InChi [?]:
InChI=1/C12H14N4O2/c1-2-10(18-9-6-4-3-5-7-9)11(17)15-12-13-8-14-16-12/h3-8,10H,2H2,1H3,(H2,13,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,9,13,3,4,7,8,10,6,11,5,12/E:(4,5)(6,7)/rA:18cCCCCONCNCNNOCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s7s10;s3;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.73772 |
Area: | 431.873 |
Solvation: | -3.0591 |
Coulombic: | -46.5663 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 246.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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