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Chemical ID: 5297807
Chemical ID:
5297807
Name [?]:
N,N-diethyl-2-[[5-(2-furyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nnc(n1c2ccc(cc2)C)c3ccco3
InChi [?]:
InChI=1/C19H22N4O2S/c1-4-22(5-2)17(24)13-26-19-21-20-18(16-7-6-12-25-16)23(19)15-10-8-14(3)9-11-15/h6-12H,4-5,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,21,2,4,24,23,17,19,16,20,25,8,18,15,22,6,13,10,12,11,3,14,7,26,9/E:(1,2)(4,5)(8,9)(10,11)/rA:26nCCNCCCOCSCNNCNCCCCCCCCCCCO/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5052 |
Area: | 595.723 |
Solvation: | -3.3879 |
Coulombic: | -36.562 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 370.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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