Chemical ID: 4461920

CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])Cc3ccccc3
Chemical ID:
4461920
Name [?]:
3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])Cc3ccccc3
InChi [?]:
InChI=1/C18H18N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,22,24,21,25,11,15,12,14,19,9,20,10,13,4,7,5,6,3,16,17,18,8/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCN+OO-CCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N4O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.17728
Area:580.469
Solvation:-7.33444
Coulombic:-26.3435
Bond Count [?]
All:27
Single:18
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.427
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.51
LogP (Chemaxon):4.34

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue