Chemical ID: 3847224

Cc1ccc(cc1)c2nnc(n2C)SC(C)C(=O)Nc3ccc(cc3)C
Chemical ID:
3847224
Name [?]:
2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2C)SC(C)C(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C20H22N4OS/c1-13-5-9-16(10-6-13)18-22-23-20(24(18)4)26-15(3)19(25)21-17-11-7-14(2)8-12-17/h5-12,15H,1-4H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,26,16,13,3,7,22,24,4,6,21,25,2,23,15,5,20,8,17,11,19,9,10,12,18,14/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCNNCNCSCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s11;s14;s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:12.1792
Area:594.382
Solvation:-2.68037
Coulombic:-34.9553
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:366.481
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.7
LogP (Chemaxon):4.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue