ChemDB: Chemical Search
Download
Chemical ID: 7313935
Chemical ID:
7313935
Name [?]:
2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILES [?]:
CC(C)(C)NC(=O)NC(=O)CSc1nnc(n1CC=C)c2ccncc2
InChi [?]:
InChI=1/C17H22N6O2S/c1-5-10-23-14(12-6-8-18-9-7-12)21-22-16(23)26-11-13(24)19-15(25)20-17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H2,19,20,24,25)
InChi Info:
AuxInfo=1/1/N:20,1,3,4,19,22,26,23,25,18,11,21,9,16,6,13,2,24,8,5,15,14,17,10,7,12/E:(2,3,4)(6,7)(8,9)/rA:26nCCCCNCONCOCSCNNCNCCCCCCNCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N6O2S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0476 |
Area: | 601.373 |
Solvation: | -4.98677 |
Coulombic: | -58.4681 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 374.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 1.13 |
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 |
---|