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Chemical ID: 5299887
Chemical ID:
5299887
Name [?]:
2-[[4-allyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)C
InChi [?]:
InChI=1/C25H30N4O2S/c1-5-15-29-23(16-31-22-13-7-18(3)8-14-22)27-28-25(29)32-17-24(30)26-21-11-9-20(10-12-21)19(4)6-2/h5,7-14,19H,1,6,15-17H2,2-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:23,1,32,4,22,2,28,30,6,10,7,9,27,31,21,24,14,29,3,5,8,26,19,12,16,11,18,17,20,13,25,15/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCCCNCOCSCNNCNCCCCOCCCCCCC/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0003 |
Area: | 736.362 |
Solvation: | -4.40871 |
Coulombic: | -43.3609 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.24 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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