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Chemical ID: 5175579
Chemical ID:
5175579
Name [?]:
N-(4-chlorophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILES [?]:
CCc1[nH]c(nn1)SC(C)C(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H15ClN4OS/c1-3-11-16-13(18-17-11)20-8(2)12(19)15-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3,(H,15,19)(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,10,2,16,18,15,19,9,17,14,3,11,5,20,13,4,7,6,12,8/E:(4,5)(6,7)/rA:20cCCCNCNNSCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClN4OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3202 |
Area: | 513.63 |
Solvation: | -2.52056 |
Coulombic: | -37.1174 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.803 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.68 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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