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Chemical ID: 5137807
Chemical ID:
5137807
Name [?]:
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1-piperidyl)-ethanone
SMILES [?]:
CC1CCN(CC1)C(=O)CSc2nnc(n2c3cccc(c3)Cl)Cc4ccccc4
InChi [?]:
InChI=1/C23H25ClN4OS/c1-17-10-12-27(13-11-17)22(29)16-30-23-26-25-21(14-18-6-3-2-4-7-18)28(23)20-9-5-8-19(24)15-20/h2-9,15,17H,10-14,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,19,26,30,20,18,3,7,4,6,24,22,10,2,25,21,17,15,8,12,23,14,13,5,16,9,11/E:(3,4)(6,7)(10,11)(12,13)/rA:30nCCCCNCCCOCSCNNCNCCCCCCClCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6491 |
Area: | 665.927 |
Solvation: | -2.99907 |
Coulombic: | -30.1969 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 440.99 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.48 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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