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Chemical ID: 5485823
Chemical ID:
5485823
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-indan-5-yl-acetamide
SMILES [?]:
c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4ccc5c(c4)CCC5)Cl
InChi [?]:
InChI=1/C23H23ClN4O2S/c24-19-6-1-2-7-20(19)30-13-21-26-27-23(28(21)18-10-11-18)31-14-22(29)25-17-9-8-15-4-3-5-16(15)12-17/h1-2,6-9,12,18H,3-5,10-11,13-14H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:2,1,29,30,28,3,6,24,23,15,16,27,8,18,25,26,22,14,4,5,9,19,12,31,21,10,11,13,20,7,17/E:(10,11)/rA:31nCCCCCCOCCNNCNCCCSCCONCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23ClN4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8319 |
Area: | 694.776 |
Solvation: | -4.53746 |
Coulombic: | -41.0289 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.973 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.27 |
LogP (Chemaxon): | 4.53 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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