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Chemical ID: 3860611
Chemical ID:
3860611
Name [?]:
N-(3-chloro-2-methyl-phenyl)-2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2CCOC)C
InChi [?]:
InChI=1/C15H19ClN4O2S/c1-10-12(16)5-4-6-13(10)17-14(21)9-23-15-19-18-11(2)20(15)7-8-22-3/h4-6H,7-9H2,1-3H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,23,22,5,6,4,19,20,12,2,17,7,3,10,14,8,9,16,15,18,11,21,13/rA:23nCCCCCCCClNCOCSCNNCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19ClN4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3351 |
Area: | 575.067 |
Solvation: | -4.04156 |
Coulombic: | -39.623 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.856 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.47 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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