Chemical ID: 5574096

Cn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccccc4OC
Chemical ID:
5574096
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccccc4OC
InChi [?]:
InChI=1/C20H19N3O4S/c1-23-19(14-5-3-4-6-16(14)25-2)21-22-20(23)28-12-15(24)13-7-8-17-18(11-13)27-10-9-26-17/h3-8,11H,9-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,23,24,22,25,12,13,19,18,16,8,11,21,9,26,14,15,3,6,4,5,2,10,27,20,17,7/rA:28nCNCNNCSCCOCCCCCCOCCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s3;s21;d22;s23;d24;d21s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N3O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.04538
Area:608.137
Solvation:-6.15803
Coulombic:-43.538
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:397.449
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.65
LogP (Chemaxon):2.34

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Descriptor Annotations

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