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Chemical ID: 3888037
Chemical ID:
3888037
Name [?]:
N-(4-aminophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)N
InChi [?]:
InChI=1/C25H25N5O2S/c1-17-7-6-10-22(15-17)32-16-23-28-29-25(30(23)21-8-4-3-5-9-21)33-18(2)24(31)27-20-13-11-19(26)12-14-20/h3-15,18H,16,26H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,23,18,17,19,4,3,16,20,5,29,31,28,32,7,9,2,22,30,27,15,6,10,24,13,33,26,11,12,14,25,8,21/E:(4,5)(8,9)(11,12)(13,14)/rA:33cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2879 |
Area: | 714.614 |
Solvation: | -4.57742 |
Coulombic: | -58.339 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.565 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 5.27 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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