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Chemical ID: 6208098
Chemical ID:
6208098
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-hydroxyphenyl)methyleneamino]-5-(indolin-1-ylmethyl)triazole-4-carboxamide
SMILES [?]:
c1ccc2c(c1)CCN2Cc3c(nnn3c4c(non4)N)C(=O)NN=Cc5cccc(c5)O
InChi [?]:
InChI=1/C21H19N9O3/c22-19-20(27-33-26-19)30-17(12-29-9-8-14-5-1-2-7-16(14)29)18(24-28-30)21(32)25-23-11-13-4-3-6-15(31)10-13/h1-7,10-11,31H,8-9,12H2,(H2,22,26)(H,25,32)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,6,30,3,7,8,32,26,10,27,5,31,4,11,12,17,16,22,21,25,13,24,18,20,14,9,15,33,23,19/rA:33cCCCCCCCCNCCCNNNCCNONNCONNCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d16s19;s17;s12;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N9O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4913 |
Area: | 650.52 |
Solvation: | -4.77169 |
Coulombic: | -69.0018 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.434 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 3.74 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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