Chemical ID: 7262364

CCn1c(nnc1SC(C)C(=O)Nc2ccccc2C#N)c3cccc(c3)C
Chemical ID:
7262364
Name [?]:
N-(2-cyanophenyl)-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccccc2C#N)c3cccc(c3)C
InChi [?]:
InChI=1/C21H21N5OS/c1-4-26-19(16-10-7-8-14(2)12-16)24-25-21(26)28-15(3)20(27)23-18-11-6-5-9-17(18)13-22/h5-12,15H,4H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,10,2,17,16,24,25,18,23,15,27,20,26,9,22,19,14,4,11,7,21,13,5,6,3,12,8/rA:28cCCNCNNCSCCCONCCCCCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;t20;s4;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N5OS
All Atoms:49
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.8847
Area:625.026
Solvation:-2.7409
Coulombic:-38.7715
Bond Count [?]
All:30
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:391.491
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.84
LogP (Chemaxon):4.46

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Descriptor Annotations

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