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Chemical ID: 7262364
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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