Chemical ID: 7452316

CCn1c(nnc1SCc2ccc(cc2)N(=O)=O)COc3ccccc3
Chemical ID:
7452316
Name [?]:
4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)N(=O)=O)COc3ccccc3
InChi [?]:
InChI=1/C18H18N4O3S/c1-2-21-17(12-25-16-6-4-3-5-7-16)19-20-18(21)26-13-14-8-10-15(11-9-14)22(23)24/h3-11H,2,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,22,26,11,15,12,14,19,9,10,13,21,4,7,5,6,3,16,17,18,20,8/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:22.5/rA:26nCCNCNNCSCCCCCCCNOOCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s4;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N4O3S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.64672
Area:602.077
Solvation:-8.4052
Coulombic:-34.0096
Bond Count [?]
All:28
Single:18
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:370.427
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.5
LogP (Chemaxon):4.0

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