Chemical ID: 5685620

CC(C)N(C(C)C)C(=O)CSc1nnc(n1Cc2ccco2)c3ccc(cc3)Cl
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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Descriptor Annotations

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