ChemDB: Chemical Search
Download
Chemical ID: 3847691
Chemical ID:
3847691
Name [?]:
2-[[5-[(3-chloro-4-methyl-phenyl)aminomethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILES [?]:
Cc1ccc(cc1Cl)NCc2nnc(n2c3ccc(cc3)OC)SCC#N
InChi [?]:
InChI=1/C19H18ClN5OS/c1-13-3-4-14(11-17(13)20)22-12-18-23-24-19(27-10-9-21)25(18)15-5-7-16(26-2)8-6-15/h3-8,11,22H,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,3,4,17,21,18,20,26,25,6,10,2,5,16,19,7,11,14,8,27,9,12,13,15,22,24/E:(5,6)(7,8)/rA:27nCCCCCCCClNCCNNCNCCCCCCOCSCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0305 |
Area: | 640.558 |
Solvation: | -3.98347 |
Coulombic: | -34.1088 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.03 |
LogP (Chemaxon): | 3.56 |
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 |
---|