Chemical ID: 5728256

CCC(C(=O)N=c1[nH]cn[nH]1)Oc2ccccc2
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

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