Chemical ID: 3850126

COc1ccc(cc1OC)CCn2c(nnc2SCC(=O)c3ccccc3)Cc4ccccc4
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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