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Chemical ID: 3854285
Chemical ID:
3854285
Name [?]:
2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccccc1NC(=O)CSc2nnc(n2CC)COc3ccc(c(c3)C)Cl
InChi [?]:
InChI=1/C22H25ClN4O2S/c1-4-16-8-6-7-9-19(16)24-21(28)14-30-22-26-25-20(27(22)5-2)13-29-17-10-11-18(23)15(3)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,29,2,19,5,6,4,7,24,25,28,21,12,27,3,23,26,8,17,10,14,30,9,16,15,18,11,22,13/rA:30nCCCCCCCCNCOCSCNNCNCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1652 |
Area: | 696.69 |
Solvation: | -4.25206 |
Coulombic: | -41.4405 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.978 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.17 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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