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Chemical ID: 7293471
Chemical ID:
7293471
Name [?]:
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
COCCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-27-13-5-12-25-19(15-8-10-16(21)11-9-15)23-24-20(25)28-14-18(26)22-17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,4,17,21,23,27,24,26,5,3,12,22,25,16,13,7,10,28,15,8,9,6,14,2,11/E:(3,4)(6,7)(8,9)(10,11)/rA:28nCOCCCNCNNCSCCONCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O2S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8741 |
Area: | 660.214 |
Solvation: | -4.6312 |
Coulombic: | -41.9323 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.925 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.32 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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