Chemical ID: 5819704

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)I)Cc3ccccc3
Chemical ID:
5819704
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methyl-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)I)Cc3ccccc3
InChi [?]:
InChI=1/C20H21IN4OS/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-17-10-9-16(21)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,2,25,24,26,23,27,15,14,17,21,9,18,22,16,13,4,10,7,20,12,5,6,3,11,8/E:(5,6)(7,8)/rA:27nCCNCNNCSCCONCCCCCCCICCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21IN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.2047
Area:648.719
Solvation:-3.01323
Coulombic:-33.3783
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:492.378
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.06
LogP (Chemaxon):4.28

Name Annotations

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Descriptor Annotations

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