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Chemical ID: 5126971
Chemical ID:
5126971
Name [?]:
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N5O4S/c1-17-8-14-22(15-9-17)34-16-23-27-28-25(29(23)20-6-4-3-5-7-20)35-18(2)24(31)26-19-10-12-21(13-11-19)30(32)33/h3-15,18H,16H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,23,18,17,19,16,20,3,7,28,32,29,31,4,6,9,2,22,27,15,30,5,10,24,13,26,11,12,14,33,25,34,35,8,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:30.5/rA:35cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N5O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.00849 |
Area: | 748.581 |
Solvation: | -9.70603 |
Coulombic: | -53.3409 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.547 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.28 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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