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Chemical ID: 7372595
Chemical ID:
7372595
Name [?]:
2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F
InChi [?]:
InChI=1/C21H23FN4OS/c1-14(2)12-26-20(17-6-4-5-7-18(17)22)24-25-21(26)28-13-19(27)23-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:20,21,1,24,25,23,26,3,7,4,6,18,11,19,2,5,22,27,9,16,13,28,8,15,14,17,10,12/E:(1,2)(8,9)(10,11)/rA:28nCCCCCCCNCOCSCNNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s19;s16;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23FN4OS |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5662 |
Area: | 619.079 |
Solvation: | -3.91074 |
Coulombic: | -37.9984 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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