Chemical ID: 4460516

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)Cc3ccccc3
Chemical ID:
4460516
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluoro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)Cc3ccccc3
InChi [?]:
InChI=1/C19H18ClFN4OS/c1-2-25-17(10-13-6-4-3-5-7-13)23-24-19(25)27-12-18(26)22-14-8-9-16(21)15(20)11-14/h3-9,11H,2,10,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,23,27,14,15,21,18,9,22,13,17,16,4,10,7,19,20,12,5,6,3,11,8/E:(4,5)(6,7)/rA:27nCCNCNNCSCCONCCCCCCClFCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18ClFN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.5816
Area:622.429
Solvation:-3.97914
Coulombic:-36.6858
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.89
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.55
LogP (Chemaxon):4.13

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Descriptor Annotations

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