Chemical ID: 6592511

CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)N(C)C
Chemical ID:
6592511
Name [?]:
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)N(C)C
InChi [?]:
InChI=1/C23H28N4OS/c1-23(2,3)19-13-11-18(12-14-19)21-24-25-22(29-16-20(28)26(4)5)27(21)15-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,29,20,19,21,18,22,7,9,6,10,16,24,17,8,5,25,11,14,2,12,13,27,15,26,23/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCCCCNNCNCCCCCCCSCCONCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s23;s24;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H28N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.1132
Area:641.655
Solvation:-2.92818
Coulombic:-31.806
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:408.561
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.63
LogP (Chemaxon):4.79

Name Annotations

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Descriptor Annotations

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