Chemical ID: 3933784

CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)C(C)C
Chemical ID:
3933784
Name [?]:
ethyl 4-[2-[(5-isopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)C(C)C
InChi [?]:
InChI=1/C19H26N4O3S/c1-5-11-23-17(13(3)4)21-22-19(23)27-12-16(24)20-15-9-7-14(8-10-15)18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,26,27,2,23,16,18,15,19,3,10,25,17,14,11,5,20,8,13,6,7,4,12,21,22,9/E:(3,4)(7,8)(9,10)/rA:27nCCCNCNNCSCCONCCCCCCCOOCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s5;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H26N4O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.8499
Area:655.851
Solvation:-3.54638
Coulombic:-52.1944
Bond Count [?]
All:28
Single:21
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:390.501
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.5
LogP (Chemaxon):3.18

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