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Chemical ID: 4806574
Chemical ID:
4806574
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(methyl-phenyl-amino)methyl]-N-[1-(2-naphthyl)ethylideneamino]triazole-4-carboxamide
SMILES [?]:
CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN(C)c3ccccc3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C25H23N9O2/c1-16(18-13-12-17-8-6-7-9-19(17)14-18)27-29-25(35)22-21(15-33(2)20-10-4-3-5-11-20)34(32-28-22)24-23(26)30-36-31-24/h3-14H,15H2,1-2H3,(H2,26,30)(H,29,35)
InChi Info:
AuxInfo=1/1/N:1,20,24,23,25,32,33,31,34,22,26,29,28,36,18,2,30,27,35,21,8,7,13,12,5,17,3,11,4,14,16,10,19,9,6,15/E:(4,5)(10,11)/rA:36cCCNNCOCCNNNCCNONNCNCCCCCCCCCCCCCCCCC/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s19;s21;d22;s23;d24;d21s25;s2;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N9O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4541 |
Area: | 700.5 |
Solvation: | -4.0584 |
Coulombic: | -54.8921 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.51 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 5.71 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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