ChemDB: Chemical Search
Download
Chemical ID: 7167326
Chemical ID:
7167326
Name [?]:
N-allyl-2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methyl-pyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(nn1Cc2nnc(n2C3CC3)SCC(=O)NCC=C)C(F)F
InChi [?]:
InChI=1/C16H20F2N6OS/c1-3-6-19-14(25)9-26-16-21-20-13(24(16)11-4-5-11)8-23-10(2)7-12(22-23)15(17)18/h3,7,11,15H,1,4-6,8-9H2,2H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:23,1,22,14,15,21,3,7,17,2,13,4,8,18,24,11,25,26,20,9,10,5,6,12,19,16/E:(4,5)(17,18)/rA:26nCCCCNNCCNNCNCCCSCCONCCCCFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;s8s11;s12;s13;s13s14;s11;s16;s17;d18;s18;s20;s21;d22;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20F2N6OS |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.90764 |
Area: | 582.511 |
Solvation: | -5.65514 |
Coulombic: | -46.3684 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.22 |
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 |
---|