Chemical ID: 7389374

Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccccc3C
Chemical ID:
7389374
Name [?]:
2-[[4-allyl-5-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccccc3C
InChi [?]:
InChI=1/C21H22N4OS/c1-4-13-25-20(18-8-6-5-7-16(18)3)23-24-21(25)27-14-19(26)22-17-11-9-15(2)10-12-17/h4-12H,1,13-14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:20,1,27,19,24,23,25,22,3,7,4,6,18,11,2,26,5,21,9,16,13,8,15,14,17,10,12/E:(9,10)(11,12)/rA:27nCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4OS
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.4273
Area:613.673
Solvation:-2.91453
Coulombic:-36.0064
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:6.02
LogP (Chemaxon):4.97

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Descriptor Annotations

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