Chemical ID: 4487615

Cc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)OCc3ccccc3
Chemical ID:
4487615
Name [?]:
N-(4-benzyloxyphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
Cc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)OCc3ccccc3
InChi [?]:
InChI=1/C18H18N4O2S/c1-13-19-18(22-21-13)25-12-17(23)20-15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,13,17,14,16,19,8,2,20,12,15,9,4,3,11,6,5,10,18,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCNCNNSCCONCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;d2s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;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:10.4561
Area:594.108
Solvation:-4.39659
Coulombic:-43.9035
Bond Count [?]
All:27
Single:18
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.427
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.13
LogP (Chemaxon):2.56

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