Chemical ID: 5685108

CC(C)CNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
Chemical ID:
5685108
Name [?]:
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H30N4OS/c1-7-12-25-19(16-8-10-17(11-9-16)21(4,5)6)23-24-20(25)27-14-18(26)22-13-15(2)3/h7-11,15H,1,12-14H2,2-6H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:17,1,3,25,26,27,16,19,23,20,22,15,4,8,2,18,21,6,13,10,24,5,12,11,14,7,9/E:(2,3)(4,5,6)(8,9)(10,11)/rA:27nCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.6972
Area:650.241
Solvation:-2.55877
Coulombic:-37.2128
Bond Count [?]
All:28
Single:21
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:386.555
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.47
LogP (Chemaxon):4.72

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Descriptor Annotations

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