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Chemical ID: 5887657
Chemical ID:
5887657
Name [?]:
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide
SMILES [?]:
CCCNC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H19N5O3S/c1-2-12-20-17(25)13-28-19-22-21-18(23(19)15-6-4-3-5-7-15)14-8-10-16(11-9-14)24(26)27/h3-11H,2,12-13H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,7,20,14,23,5,12,9,4,11,10,13,26,6,27,28,8/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:24.5/rA:28nCCCNCOCSCNNCNCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60865 |
Area: | 631.47 |
Solvation: | -8.1781 |
Coulombic: | -46.0683 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 397.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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