Chemical ID: 5377300

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C)C)COc3ccc(cc3C)C
Chemical ID:
5377300
Name [?]:
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C)C)COc3ccc(cc3C)C
InChi [?]:
InChI=1/C23H28N4O2S/c1-6-27-21(13-29-20-10-7-15(2)11-18(20)5)25-26-23(27)30-14-22(28)24-19-9-8-16(3)17(4)12-19/h7-12H,6,13-14H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,30,20,19,29,2,25,15,14,24,27,18,21,9,26,16,17,28,13,23,4,10,7,12,5,6,3,11,22,8/rA:30nCCNCNNCSCCONCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H28N4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.9323
Area:687.873
Solvation:-4.26454
Coulombic:-40.5038
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:424.56
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.17
LogP (Chemaxon):5.0

Name Annotations

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Descriptor Annotations

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