Chemical ID: 3893022

Cc1cccc(c1C)n2c(nnc2SCC(=O)N)c3ccc(cc3)O
Chemical ID:
3893022
Name [?]:
2-[[4-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1C)n2c(nnc2SCC(=O)N)c3ccc(cc3)O
InChi [?]:
InChI=1/C18H18N4O2S/c1-11-4-3-5-15(12(11)2)22-17(13-6-8-14(23)9-7-13)20-21-18(22)25-10-16(19)24/h3-9,23H,10H2,1-2H3,(H2,19,24)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,20,24,21,23,15,2,7,19,22,6,16,10,13,18,11,12,9,25,17,14/E:(6,7)(8,9)/rA:25nCCCCCCCCNCNNCSCCONCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s10;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N4O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1166
Area:547.77
Solvation:-3.57763
Coulombic:-54.0069
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:354.427
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.27
LogP (Chemaxon):2.95

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Descriptor Annotations

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