Chemical ID: 5598065

Cc1ccc(cc1)OCc2[nH]c(nn2)SC(C)C(=O)Nc3c(cc(cn3)Cl)Cl
Chemical ID:
5598065
Name [?]:
N-(3,5-dichloro-2-pyridyl)-2-[[5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1ccc(cc1)OCc2[nH]c(nn2)SC(C)C(=O)Nc3c(cc(cn3)Cl)Cl
InChi [?]:
InChI=1/C18H17Cl2N5O2S/c1-10-3-5-13(6-4-10)27-9-15-22-18(25-24-15)28-11(2)17(26)23-16-14(20)7-12(19)8-21-16/h3-8,11H,9H2,1-2H3,(H,21,23,26)(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,3,7,4,6,23,25,9,2,16,24,5,22,10,21,18,12,27,28,26,11,20,14,13,19,8,15/E:(3,4)(5,6)/rA:28cCCCCCCCOCCNCNNSCCCONCCCCCNClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;d10s13;s12;s15;s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17Cl2N5O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.2758
Area:666.945
Solvation:-4.39778
Coulombic:-49.9475
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:438.331
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.36
LogP (Chemaxon):3.32

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Descriptor Annotations

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