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Chemical ID: 6189931
Chemical ID:
6189931
Name [?]:
N-[[5-(indolin-1-ylcarbonylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCC(=O)N4CCc5c4cccc5
InChi [?]:
InChI=1/C26H23N5O2S/c32-24(30-16-15-19-9-7-8-14-22(19)30)18-34-26-29-28-23(31(26)21-12-5-2-6-13-21)17-27-25(33)20-10-3-1-4-11-20/h1-14H,15-18H2,(H,27,33)
InChi Info:
AuxInfo=1/1/N:1,19,2,6,18,20,33,32,34,3,5,17,21,31,28,27,10,23,29,4,16,30,11,24,7,14,9,12,13,26,15,25,8,22/E:(3,4)(5,6)(10,11)(12,13)/rA:34nCCCCCCCONCCNNCNCCCCCCSCCONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;s28;s26s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23N5O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0102 |
Area: | 713.822 |
Solvation: | -3.83536 |
Coulombic: | -51.8955 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 3.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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