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Chemical ID: 3934126
Chemical ID:
3934126
Name [?]:
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)C3CC3
InChi [?]:
InChI=1/C16H20N4OS/c1-3-11-4-8-13(9-5-11)17-14(21)10-22-16-19-18-15(20(16)2)12-6-7-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,19,2,4,8,21,22,5,7,12,3,20,6,10,17,14,9,16,15,18,11,13/E:(4,5)(6,7)(8,9)/rA:22nCCCCCCCCNCOCSCNNCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8663 |
Area: | 545.975 |
Solvation: | -2.78308 |
Coulombic: | -32.1543 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 316.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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