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Chemical ID: 7273572
Chemical ID:
7273572
Name [?]:
4-[2-[[4-allyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)C(=O)N)Sc2nnc(n2CC=C)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H20FN5O2S/c1-3-12-27-19(15-4-8-16(22)9-5-15)25-26-21(27)30-13(2)20(29)24-17-10-6-14(7-11-17)18(23)28/h3-11,13H,1,12H2,2H3,(H2,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:23,1,22,25,29,8,10,26,28,7,11,21,2,9,24,27,6,12,19,3,16,30,14,5,18,17,20,13,4,15/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCONCCCCCCCONSCNNCNCCCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN5O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5153 |
Area: | 647.694 |
Solvation: | -4.67706 |
Coulombic: | -64.6688 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.48 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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