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Chemical ID: 7310051
Chemical ID:
7310051
Name [?]:
2-[[4-benzyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CC3)c4ccco4
InChi [?]:
InChI=1/C18H18N4O2S/c23-16(19-14-8-9-14)12-25-18-21-20-17(15-7-4-10-24-15)22(18)11-13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12H2,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,22,19,20,24,7,14,4,18,21,15,9,12,17,10,11,8,16,25,13/E:(2,3)(5,6)(8,9)/rA:25nCCCCCCCNCNNCSCCONCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18s19;s9;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2S |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9095 |
Area: | 568.2 |
Solvation: | -3.29546 |
Coulombic: | -42.1605 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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