Chemical ID: 5306575

Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)c3ccccc3)C
Chemical ID:
5306575
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)-acetamide
SMILES [?]:
Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)c3ccccc3)C
InChi [?]:
InChI=1/C21H22N4OS/c1-4-13-25-20(17-11-6-5-7-12-17)23-24-21(25)27-14-18(26)22-19-15(2)9-8-10-16(19)3/h4-12H,1,13-14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:20,1,27,19,24,23,25,4,3,5,22,26,18,11,2,6,21,9,7,16,13,8,15,14,17,10,12/E:(2,3)(6,7)(9,10)(11,12)(15,16)/rA:27nCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.1401
Area:606.63
Solvation:-3.02569
Coulombic:-35.8882
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.492
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.6
LogP (Chemaxon):3.67

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Descriptor Annotations

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