Chemical ID: 7286000

CCn1c(nnc1SC(C)C(=O)c2ccc(cc2)OCC)c3ccccc3
Chemical ID:
7286000
Name [?]:
1-(4-ethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)c2ccc(cc2)OCC)c3ccccc3
InChi [?]:
InChI=1/C21H23N3O2S/c1-4-24-20(17-9-7-6-8-10-17)22-23-21(24)27-15(3)19(25)16-11-13-18(14-12-16)26-5-2/h6-15H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,10,2,20,25,24,26,23,27,14,18,15,17,9,13,22,16,11,4,7,5,6,3,12,19,8/E:(7,8)(9,10)(11,12)(13,14)/rA:27cCCNCNNCSCCCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s20;s4;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O2S
All Atoms:50
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.6469
Area:611.652
Solvation:-3.64436
Coulombic:-30.5256
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:381.492
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.17
LogP (Chemaxon):4.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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