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Chemical ID: 5887748
Chemical ID:
5887748
Name [?]:
5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pentanamide
SMILES [?]:
CCCNC(=O)CCCCSc1nnc(n1c2ccc(c(c2)Cl)Cl)c3ccccc3
InChi [?]:
InChI=1/C22H24Cl2N4OS/c1-2-13-25-20(29)10-6-7-14-30-22-27-26-21(16-8-4-3-5-9-16)28(22)17-11-12-18(23)19(24)15-17/h3-5,8-9,11-12,15H,2,6-7,10,13-14H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,8,9,26,30,7,18,19,3,10,22,25,17,20,21,5,15,12,24,23,4,14,13,16,6,11/E:(4,5)(8,9)/rA:30nCCCNCOCCCCSCNNCNCCCCCCClClCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s15;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24Cl2N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.344 |
Area: | 722.474 |
Solvation: | -2.71789 |
Coulombic: | -36.4307 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 463.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.63 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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