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Chemical ID: 4931312
Chemical ID:
4931312
Name [?]:
3-[8-[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]octyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILES [?]:
COc1ccc(cc1)c2nnc(n2N)CCCCCCCCc3nnc(n3N)c4ccc(cc4)OC
InChi [?]:
InChI=1/C26H34N8O2/c1-35-21-15-11-19(12-16-21)25-31-29-23(33(25)27)9-7-5-3-4-6-8-10-24-30-32-26(34(24)28)20-13-17-22(36-2)18-14-20/h11-18H,3-10,27-28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,18,19,17,20,16,21,15,22,5,7,30,34,4,8,31,33,6,29,3,32,12,23,9,26,14,28,11,24,10,25,13,27,2,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:36nCOCCCCCCCNNCNNCCCCCCCCCNNCNNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s12;s15;s16;s17;s18;s19;s20;s21;s22;d23;s24;d25;s23s26;s27;s26;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N8O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.198 |
Area: | 804.316 |
Solvation: | -5.90987 |
Coulombic: | -58.7113 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 490.601 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 5.47 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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