Chemical ID: 3844563

CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)C)c3cccc(c3)C
Chemical ID:
3844563
Name [?]:
2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)C)c3cccc(c3)C
InChi [?]:
InChI=1/C21H24N4OS/c1-5-25-19(17-8-6-7-15(3)13-17)23-24-21(25)27-16(4)20(26)22-18-11-9-14(2)10-12-18/h6-13,16H,5H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,27,10,2,23,24,22,16,18,15,19,26,17,25,9,21,14,4,11,7,13,5,6,3,12,8/E:(9,10)(11,12)/rA:27cCCNCNNCSCCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.7386
Area:614.14
Solvation:-2.61494
Coulombic:-35.223
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:380.508
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.12
LogP (Chemaxon):5.11

Name Annotations

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Descriptor Annotations

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