Chemical ID: 5396565

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCCOc3ccccc3OC
Chemical ID:
5396565
Name [?]:
2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2C)SCCOc3ccccc3OC
InChi [?]:
InChI=1/C21H24N4O3S/c1-15-8-4-5-9-16(15)22-20(26)14-19-23-24-21(25(19)2)29-13-12-28-18-11-7-6-10-17(18)27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,17,29,4,5,25,24,3,6,26,23,20,19,11,2,7,27,22,12,9,15,8,13,14,16,10,28,21,18/rA:29nCCCCCCCNCOCCNNCNCSCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.86666
Area:664.308
Solvation:-6.74105
Coulombic:-45.8933
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:412.506
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.43
LogP (Chemaxon):2.85

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Descriptor Annotations

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