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Chemical ID: 6601634
Chemical ID:
6601634
Name [?]:
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridyl)-acetamide
SMILES [?]:
c1ccc(cc1)OCc2nnc(n2N)SCC(=O)Nc3c(cc(cn3)Cl)Cl
InChi [?]:
InChI=1/C16H14Cl2N6O2S/c17-10-6-12(18)15(20-7-10)21-14(25)9-27-16-23-22-13(24(16)19)8-26-11-4-2-1-3-5-11/h1-7H,8-9,19H2,(H,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,24,8,16,23,4,21,9,17,20,12,26,27,14,25,19,10,11,13,18,7,15/E:(2,3)(4,5)/rA:27nCCCCCCOCCNNCNNSCCONCCCCCNClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14Cl2N6O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6822 |
Area: | 646.436 |
Solvation: | -5.47873 |
Coulombic: | -54.7438 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.293 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.99 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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