Chemical ID: 4931312

COc1ccc(cc1)c2nnc(n2N)CCCCCCCCc3nnc(n3N)c4ccc(cc4)OC
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

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