Chemical ID: 5642011

Cc1cccc(c1)c2nnc(n2c3ccccc3)SCc4ccc(cc4)C#N
Chemical ID:
5642011
Name [?]:
4-[[5-(m-tolyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cc1cccc(c1)c2nnc(n2c3ccccc3)SCc4ccc(cc4)C#N
InChi [?]:
InChI=1/C23H18N4S/c1-17-6-5-7-20(14-17)22-25-26-23(27(22)21-8-3-2-4-9-21)28-16-19-12-10-18(15-24)11-13-19/h2-14H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,4,3,5,14,18,23,25,22,26,7,27,20,2,24,21,6,13,8,11,28,9,10,12,19/E:(3,4)(8,9)(10,11)(12,13)/rA:28nCCCCCCCCNNCNCCCCCCSCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;d22;s23;d24;d21s25;s24;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18N4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.4532
Area:615.151
Solvation:-1.92553
Coulombic:-20.4275
Bond Count [?]
All:31
Single:19
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:382.482
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:7.23
LogP (Chemaxon):5.9

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