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Chemical ID: 6617180
Chemical ID:
6617180
Name [?]:
3-benzyl-4-(3,4-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1C)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])Cc4ccccc4
InChi [?]:
InChI=1/C24H22N4O2S/c1-17-8-11-22(14-18(17)2)27-23(15-19-6-4-3-5-7-19)25-26-24(27)31-16-20-9-12-21(13-10-20)28(29)30/h3-14H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,29,28,30,27,31,3,17,21,4,18,20,6,25,15,2,7,26,16,19,5,10,13,11,12,9,22,23,24,14/E:(4,5)(6,7)(9,10)(12,13)(29,30)/CRV:28.5/rA:31nCCCCCCCCNCNNCSCCCCCCCN+OO-CCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4146 |
Area: | 669.661 |
Solvation: | -7.32693 |
Coulombic: | -27.1133 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.52 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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