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Chemical ID: 6845938
Chemical ID:
6845938
Name [?]:
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nncn2N
InChi [?]:
InChI=1/C12H15N5OS/c1-2-9-3-5-10(6-4-9)15-11(18)7-19-12-16-14-8-17(12)13/h3-6,8H,2,7,13H2,1H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,12,17,3,6,10,14,19,16,9,15,18,11,13/E:(3,4)(5,6)/rA:19nCCCCCCCCNCOCSCNNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N5OS |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84666 |
Area: | 480.622 |
Solvation: | -3.16889 |
Coulombic: | -41.6079 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.347 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.54 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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