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Chemical ID: 7334169
Chemical ID:
7334169
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-indan-5-yl-acetamide
SMILES [?]:
CCC(CC)n1c(nnc1SCC(=O)Nc2ccc3c(c2)CCC3)COc4ccccc4Cl
InChi [?]:
InChI=1/C25H29ClN4O2S/c1-3-20(4-2)30-23(15-32-22-11-6-5-10-21(22)26)28-29-25(30)33-16-24(31)27-19-13-12-17-8-7-9-18(17)14-19/h5-6,10-14,20H,3-4,7-9,15-16H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,30,29,23,24,22,31,28,18,17,21,25,12,19,20,16,3,32,27,7,13,10,33,15,8,9,6,14,26,11/E:(1,2)(3,4)/rA:33nCCCCCNCNNCSCCONCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s7;s25;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29ClN4O2S |
All Atoms: | 62 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6523 |
Area: | 722.898 |
Solvation: | -4.42019 |
Coulombic: | -42.068 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.042 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.33 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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