Chemical ID: 3928236

CCn1c(nnc1SCC(=O)NC2CC2)c3ccc(c(c3)OC)OC
Chemical ID:
3928236
Name [?]:
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CC2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H22N4O3S/c1-4-21-16(11-5-8-13(23-2)14(9-11)24-3)19-20-17(21)25-10-15(22)18-12-6-7-12/h5,8-9,12H,4,6-7,10H2,1-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,2,17,14,15,18,21,9,16,13,19,20,10,4,7,12,5,6,3,11,24,22,8/E:(6,7)/rA:25nCCNCNNCSCCONCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s13s14;s4;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N4O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.72553
Area:589.906
Solvation:-6.02213
Coulombic:-46.1996
Bond Count [?]
All:27
Single:21
Double:6
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:362.448
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.49
LogP (Chemaxon):1.37

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Descriptor Annotations

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