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Chemical ID: 4495357
Chemical ID:
4495357
Name [?]:
2-[[4-allyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)-acetamide
SMILES [?]:
Cc1ccccc1OCc2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H21N5O4S/c1-3-11-25-19(13-30-18-10-5-4-7-15(18)2)23-24-21(25)31-14-20(27)22-16-8-6-9-17(12-16)26(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:17,1,16,4,5,25,3,24,26,6,15,28,9,19,2,23,27,7,10,20,13,22,11,12,14,29,21,30,31,8,18/E:(28,29)/CRV:26.5/rA:31nCCCCCCCOCCNNCNCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N5O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03018 |
Area: | 682.662 |
Solvation: | -10.0364 |
Coulombic: | -52.9883 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 439.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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