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Chemical ID: 4790103
Chemical ID:
4790103
Name [?]:
N-(3,4-difluorophenyl)-2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2C)SCC(=O)Nc3ccc(c(c3)F)F
InChi [?]:
InChI=1/C18H16F2N4OS/c1-11-3-5-12(6-4-11)17-22-23-18(24(17)2)26-10-16(25)21-13-7-8-14(19)15(20)9-13/h3-9H,10H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,13,3,7,4,6,20,21,24,15,2,5,19,22,23,16,8,11,26,25,18,9,10,12,17,14/E:(3,4)(5,6)/rA:26nCCCCCCCCNNCNCSCCONCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F2N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7781 |
Area: | 572.177 |
Solvation: | -4.52632 |
Coulombic: | -40.3582 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.29 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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