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Chemical ID: 3851359
Chemical ID:
3851359
Name [?]:
N-(3-acetylphenyl)-2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(ccc1Cl)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)C(=O)C
InChi [?]:
InChI=1/C21H21ClN4O3S/c1-13-9-17(7-8-18(13)22)29-11-19-24-25-21(26(19)3)30-12-20(28)23-16-6-4-5-15(10-16)14(2)27/h4-10H,11-12H2,1-3H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,30,16,24,25,23,5,6,3,27,10,18,2,28,26,22,4,7,11,19,14,8,21,12,13,15,29,20,9,17/rA:30nCCCCCCCClOCCNNCNCSCCONCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6439 |
Area: | 697.765 |
Solvation: | -5.80021 |
Coulombic: | -46.9205 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.935 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.9 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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