ChemDB: Chemical Search
Download
Chemical ID: 7533348
Chemical ID:
7533348
Name [?]:
N-[1-[4-allyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methyl-propyl]benzamide
SMILES [?]:
CC(C)C(c1nnc(n1CC=C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3
InChi [?]:
InChI=1/C24H25N5O4S/c1-4-13-28-22(21(16(2)3)25-23(31)17-9-6-5-7-10-17)26-27-24(28)34-15-20(30)18-11-8-12-19(14-18)29(32)33/h4-12,14,16,21H,1,13,15H2,2-3H3,(H,25,31)
InChi Info:
AuxInfo=1/1/N:12,1,3,11,32,31,33,19,30,34,18,20,10,22,14,2,29,17,21,15,4,5,27,8,26,6,7,9,23,16,28,24,25,13/E:(2,3)(6,7)(9,10)(32,33)/CRV:29.5/rA:34cCCCCCNNCNCCCSCCOCCCCCCN+OO-NCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;s10;d11;s8;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s4;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N5O4S |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.83827 |
Area: | 733.136 |
Solvation: | -9.49012 |
Coulombic: | -56.5446 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.85 |
LogP (Chemaxon): | None |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|