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Chemical ID: 4789179
Chemical ID:
4789179
Name [?]:
4-allyl-3-(2-chlorophenyl)-5-(1-naphthylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2cccc3c2cccc3)c4ccccc4Cl
InChi [?]:
InChI=1/C22H18ClN3S/c1-2-14-26-21(19-12-5-6-13-20(19)23)24-25-22(26)27-15-17-10-7-9-16-8-3-4-11-18(16)17/h2-13H,1,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,19,18,23,24,13,20,14,12,17,22,25,3,10,15,11,16,21,26,5,8,27,6,7,4,9/rA:27nCCCNCNNCSCCCCCCCCCCCCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s15d19;s5;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9989 |
Area: | 598.451 |
Solvation: | -1.96237 |
Coulombic: | -18.7844 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.917 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.01 |
LogP (Chemaxon): | 6.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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