Chemical ID: 5395414

Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3C)Cl
Chemical ID:
5395414
Name [?]:
N-(3-chloro-2-methyl-phenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3C)Cl
InChi [?]:
InChI=1/C21H23ClN4O2S/c1-13-8-9-18(14(2)10-13)28-11-19-24-25-21(26(19)4)29-12-20(27)23-17-7-5-6-16(22)15(17)3/h5-10H,11-12H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,8,28,16,24,25,23,3,4,7,10,18,2,6,27,26,22,5,11,19,14,29,21,12,13,15,20,9,17/rA:29nCCCCCCCCOCCNNCNCSCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23ClN4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.7796
Area:678.479
Solvation:-4.18238
Coulombic:-40.8948
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:430.952
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.72
LogP (Chemaxon):4.06

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Descriptor Annotations

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