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Chemical ID: 4326697
Chemical ID:
4326697
Name [?]:
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C24H27N3O2S/c1-6-15-27-22(18-7-11-19(12-8-18)24(2,3)4)25-26-23(27)30-16-21(28)17-9-13-20(29-5)14-10-17/h6-14H,1,15-16H2,2-5H3
InChi Info:
AuxInfo=1/0/N:18,1,3,4,30,17,7,9,24,28,6,10,25,27,16,20,23,8,5,26,21,11,14,2,12,13,15,22,29,19/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCNNCNCCCSCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7757 |
Area: | 669.612 |
Solvation: | -3.9646 |
Coulombic: | -31.7184 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 421.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.46 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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