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Chemical ID: 5305719
Chemical ID:
5305719
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccccc1NC(=O)CSc2nnc(n2CC=C)c3ccccc3
InChi [?]:
InChI=1/C21H22N4OS/c1-3-14-25-20(17-11-6-5-7-12-17)23-24-21(25)27-15-19(26)22-18-13-9-8-10-16(18)4-2/h3,5-13H,1,4,14-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,2,25,24,26,5,6,4,23,27,7,19,12,3,22,8,10,17,14,9,16,15,18,11,13/E:(6,7)(11,12)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5401 |
Area: | 614.36 |
Solvation: | -2.81889 |
Coulombic: | -36.7153 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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