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Chemical ID: 4489805
Chemical ID:
4489805
Name [?]:
N-[2-[4-allyl-5-[(4-nitrophenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)NCCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H24N6O4S/c1-3-14-28-20(12-13-24-22(31)19-7-5-4-6-16(19)2)26-27-23(28)34-15-21(30)25-17-8-10-18(11-9-17)29(32)33/h3-11H,1,12-15H2,2H3,(H,24,31)(H,25,30)
InChi Info:
AuxInfo=1/1/N:20,1,19,4,5,3,6,27,31,28,30,12,11,18,22,2,26,29,7,13,23,8,16,10,25,14,15,17,32,24,9,33,34,21/E:(8,9)(10,11)(32,33)/CRV:29.5/rA:34nCCCCCCCCONCCCNNCNCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N6O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19657 |
Area: | 748.123 |
Solvation: | -9.5065 |
Coulombic: | -66.5957 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.541 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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