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Chemical ID: 3934162
Chemical ID:
3934162
Name [?]:
N-(5-chloro-2-methyl-phenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1NC(=O)CSc2nnc(n2C)C3CC3)Cl
InChi [?]:
InChI=1/C15H17ClN4OS/c1-9-3-6-11(16)7-12(9)17-13(21)8-22-15-19-18-14(20(15)2)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,18,3,20,21,4,6,11,2,19,5,7,9,16,13,22,8,15,14,17,10,12/E:(4,5)/rA:22nCCCCCCCNCOCSCNNCNCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s19s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17ClN4OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.07 |
Area: | 550.547 |
Solvation: | -2.69366 |
Coulombic: | -32.0766 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.841 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.87 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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