Chemical ID: 7286619

Cc1cccc(c1)c2nnc(n2C)SCC(=O)Nc3ccc4c(c3)OCO4
Chemical ID:
7286619
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)c2nnc(n2C)SCC(=O)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H18N4O3S/c1-12-4-3-5-13(8-12)18-21-22-19(23(18)2)27-10-17(24)20-14-6-7-15-16(9-14)26-11-25-15/h3-9H,10-11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,13,4,3,5,20,21,7,24,15,26,2,6,19,22,23,16,8,11,18,9,10,12,17,27,25,14/rA:27nCCCCCCCCNNCNCSCCONCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N4O3S
All Atoms:45
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.5189
Area:597.982
Solvation:-4.43069
Coulombic:-49.0093
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:382.437
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.72
LogP (Chemaxon):3.45

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Descriptor Annotations

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