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Chemical ID: 5439541
Chemical ID:
5439541
Name [?]:
1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21N3O3S/c1-23-19(12-14-4-8-16(25-2)9-5-14)21-22-20(23)27-13-18(24)15-6-10-17(26-3)11-7-15/h4-11H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,18,21,25,12,16,22,24,13,15,19,8,20,11,23,14,9,3,6,4,5,2,10,26,17,7/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCNCNNCSCCOCCCCCCOCCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s3;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61506 |
Area: | 615.122 |
Solvation: | -5.763 |
Coulombic: | -34.236 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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