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Chemical ID: 5685620
Chemical ID:
5685620
Name [?]:
2-[[5-(4-chlorophenyl)-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diisopropyl-acetamide
SMILES [?]:
CC(C)N(C(C)C)C(=O)CSc1nnc(n1Cc2ccco2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H25ClN4O2S/c1-14(2)26(15(3)4)19(27)13-29-21-24-23-20(16-7-9-17(22)10-8-16)25(21)12-18-6-5-11-28-18/h5-11,14-15H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,20,19,24,28,25,27,21,17,10,2,5,23,26,18,8,15,12,29,14,13,16,4,9,22,11/E:(1,2,3,4)(7,8)(9,10)(14,15)/rA:29nCCCNCCCCOCSCNNCNCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s5;s4;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;s18s21;s15;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8946 |
Area: | 648.262 |
Solvation: | -3.31193 |
Coulombic: | -37.1232 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.968 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.9 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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