Chemical ID: 3874203

Cc1ccc(cc1)OCc2nnc(n2CCOC)SCC(=O)Nc3ccccc3Cl
Chemical ID:
3874203
Name [?]:
N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2CCOC)SCC(=O)Nc3ccccc3Cl
InChi [?]:
InChI=1/C21H23ClN4O3S/c1-15-7-9-16(10-8-15)29-13-19-24-25-21(26(19)11-12-28-2)30-14-20(27)23-18-6-4-3-5-17(18)22/h3-10H,11-14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,18,27,26,28,25,3,7,4,6,15,16,9,20,2,5,29,24,10,21,13,30,23,11,12,14,22,17,8,19/E:(7,8)(9,10)/rA:30nCCCCCCCOCCNNCNCCOCSCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s13;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23ClN4O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.3836
Area:704.13
Solvation:-5.21968
Coulombic:-49.8708
Bond Count [?]
All:32
Single:23
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:446.951
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.08
LogP (Chemaxon):2.96

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Descriptor Annotations

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