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Chemical ID: 5642011
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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