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Chemical ID: 7405387
Chemical ID:
7405387
Name [?]:
2-[[4-allyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
COc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H21ClN4O3S/c1-3-11-26-19(13-29-17-9-7-15(22)8-10-17)24-25-21(26)30-14-20(27)23-16-5-4-6-18(12-16)28-2/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,20,5,6,4,26,28,25,29,19,8,22,12,27,7,24,3,17,10,14,30,9,16,15,18,11,2,23,13/E:(7,8)(9,10)/rA:30nCOCCCCCCNCOCSCNNCNCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O3S |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7437 |
Area: | 696.393 |
Solvation: | -5.66616 |
Coulombic: | -49.0468 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.935 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.36 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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