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Chemical ID: 3850126
Chemical ID:
3850126
Name [?]:
2-[[5-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
COc1ccc(cc1OC)CCn2c(nnc2SCC(=O)c3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C27H27N3O3S/c1-32-24-14-13-21(17-25(24)33-2)15-16-30-26(18-20-9-5-3-6-10-20)28-29-27(30)34-19-23(31)22-11-7-4-8-12-22/h3-14,17H,15-16,18-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,32,25,31,33,24,26,30,34,23,27,5,4,11,12,7,28,19,29,6,22,20,3,8,14,17,15,16,13,21,2,9,18/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCOCCCCCCOCCCNCNNCSCCOCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s15;s13d16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s14;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5795 |
Area: | 738.176 |
Solvation: | -6.87488 |
Coulombic: | -36.4853 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 473.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.36 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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