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Chemical ID: 6405662
Chemical ID:
6405662
Name [?]:
2-[(4-allyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)CCc3ccccc3
InChi [?]:
InChI=1/C25H30N4OS/c1-4-17-29-23(16-11-20-9-7-6-8-10-20)27-28-25(29)31-18-24(30)26-22-14-12-21(13-15-22)19(3)5-2/h4,6-10,12-15,19H,1,5,11,16-18H2,2-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:23,1,4,22,2,29,28,30,27,31,25,6,10,7,9,24,21,14,3,26,5,8,19,12,16,11,18,17,20,13,15/E:(7,8)(9,10)(12,13)(14,15)/rA:31cCCCCCCCCCCNCOCSCNNCNCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7481 |
Area: | 717.838 |
Solvation: | -3.19785 |
Coulombic: | -36.1121 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 434.598 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.1 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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