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Chemical ID: 5425540
Chemical ID:
5425540
Name [?]:
2-[[4-allyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
COc1ccccc1OCc2nnc(n2CC=C)SCC(=O)c3ccccc3
InChi [?]:
InChI=1/C21H21N3O3S/c1-3-13-24-20(14-27-19-12-8-7-11-18(19)26-2)22-23-21(24)28-15-17(25)16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChi Info:
AuxInfo=1/0/N:18,1,17,26,25,27,5,6,24,28,4,7,16,10,20,23,21,3,8,11,14,12,13,15,22,2,9,19/E:(5,6)(9,10)/rA:28nCOCCCCCCOCCNNCNCCCSCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32819 |
Area: | 631.866 |
Solvation: | -6.46846 |
Coulombic: | -37.4126 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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