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Chemical ID: 4821601
Chemical ID:
4821601
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-5-(indolin-1-ylmethyl)triazole-4-carboxamide
SMILES [?]:
CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCc4c3cccc4)c5ccc(cc5O)O
InChi [?]:
InChI=1/C22H21N9O4/c1-12(15-7-6-14(32)10-18(15)33)24-26-22(34)19-17(31(29-25-19)21-20(23)27-35-28-21)11-30-9-8-13-4-2-3-5-16(13)30/h2-7,10,32-33H,8-9,11H2,1H3,(H2,23,27)(H,26,34)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,30,29,21,20,32,18,2,22,31,28,23,8,33,7,13,12,5,17,3,11,4,14,16,10,19,9,35,34,6,15/rA:35cCCNNCOCCNNNCCNONNCNCCCCCCCCCCCCCCOO/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s19s22;d23;s24;d25;d22s26;s2;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N9O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.803 |
Area: | 685.663 |
Solvation: | -6.33858 |
Coulombic: | -82.8929 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.46 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | 3.48 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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