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Chemical ID: 4826455
Chemical ID:
4826455
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-ethylphenyl)methyleneamino]-5-(indolin-1-ylmethyl)triazole-4-carboxamide
SMILES [?]:
CCc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCc5c4cccc5
InChi [?]:
InChI=1/C23H23N9O2/c1-2-15-7-9-16(10-8-15)13-25-27-23(33)20-19(32(30-26-20)22-21(24)28-34-29-22)14-31-12-11-17-5-3-4-6-18(17)31/h3-10,13H,2,11-12,14H2,1H3,(H2,24,28)(H,27,33)
InChi Info:
AuxInfo=1/1/N:1,2,33,32,34,31,4,8,5,7,28,27,9,25,3,6,29,30,15,14,20,19,12,24,10,18,11,21,23,17,26,16,13,22/E:(7,8)(9,10)/rA:34cCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;d14;s15;s16;s14d17;s16;s19;d20;s21;d19s22;s20;s15;s25;s26;s27;s28;s26s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N9O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0792 |
Area: | 680.877 |
Solvation: | -3.94275 |
Coulombic: | -54.0216 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.488 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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