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Chemical ID: 5721232
Chemical ID:
5721232
Name [?]:
N-isobutyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(C)CNC(=O)CSc1nncn1c2ccccc2
InChi [?]:
InChI=1/C14H18N4OS/c1-11(2)8-15-13(19)9-20-14-17-16-10-18(14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,3,18,17,19,16,20,4,8,13,2,15,6,10,5,12,11,14,7,9/E:(1,2)(4,5)(6,7)/rA:20nCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N4OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96576 |
Area: | 508.839 |
Solvation: | -2.75521 |
Coulombic: | -32.7191 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 290.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.66 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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