Chemical ID: 5712236

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(c(c3F)F)F
Chemical ID:
5712236
Name [?]:
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)-acetamide
SMILES [?]:
Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(c(c3F)F)F
InChi [?]:
InChI=1/C17H13F3N4OS/c1-10-22-23-17(24(10)11-5-3-2-4-6-11)26-9-14(25)21-13-8-7-12(18)15(19)16(13)20/h2-8H,9H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,20,19,14,2,7,21,18,15,22,23,5,26,25,24,17,3,4,6,16,13/E:(3,4)(5,6)/rA:26nCCNNCNCCCCCCSCCONCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13F3N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.86429
Area:553.208
Solvation:-4.96591
Coulombic:-42.446
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:378.373
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.86
LogP (Chemaxon):2.46

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Descriptor Annotations

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