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Chemical ID: 3873800
Chemical ID:
3873800
Name [?]:
cyclohexyl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
COCCn1c(nnc1SCC(=O)OC2CCCCC2)c3ccccc3
InChi [?]:
InChI=1/C19H25N3O3S/c1-24-13-12-22-18(15-8-4-2-5-9-15)20-21-19(22)26-14-17(23)25-16-10-6-3-7-11-16/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,18,23,25,17,19,22,26,16,20,4,3,11,21,15,12,6,9,7,8,5,13,2,14,10/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCOCCNCNNCSCCOOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s6;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6957 |
Area: | 610.418 |
Solvation: | -3.56476 |
Coulombic: | -41.2822 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 375.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.13 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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