Chemical ID: 6601634

c1ccc(cc1)OCc2nnc(n2N)SCC(=O)Nc3c(cc(cn3)Cl)Cl
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

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Descriptor Annotations

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