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Chemical ID: 5350641
Chemical ID:
5350641
Name [?]:
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-isopropylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)c1ccccc1n2c(nnc2SCc3ccc(cc3)Cl)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21Cl2N3S/c1-16(2)21-5-3-4-6-22(21)29-23(18-9-13-20(26)14-10-18)27-28-24(29)30-15-17-7-11-19(25)12-8-17/h3-14,16H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,5,8,18,22,25,29,19,21,26,28,16,2,17,24,20,27,4,9,11,14,23,30,12,13,10,15/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCNCNNCSCCCCCCCClCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s11;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21Cl2N3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1487 |
Area: | 664.403 |
Solvation: | -1.46135 |
Coulombic: | -18.6694 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.415 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 9.51 |
LogP (Chemaxon): | 7.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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