Chemical ID: 5304276

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)C#N
Chemical ID:
5304276
Name [?]:
4-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)C#N
InChi [?]:
InChI=1/C24H20N4OS/c1-17-3-9-20(10-4-17)23-26-27-24(28(23)21-11-13-22(29-2)14-12-21)30-16-19-7-5-18(15-25)6-8-19/h3-14H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,25,27,24,28,4,6,14,18,15,17,29,22,2,26,23,5,13,16,8,11,30,9,10,12,19,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCNNCNCCCCCCOCSCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s26;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H20N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.0806
Area:655.611
Solvation:-3.30969
Coulombic:-26.417
Bond Count [?]
All:33
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:412.508
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.14
LogP (Chemaxon):5.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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