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Chemical ID: 3874203
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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