Chemical ID: 7250277

CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2C)c3ccc(cc3)F
Chemical ID:
7250277
Name [?]:
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenyl-propanamide
SMILES [?]:
CC(C(=O)N(C)c1ccccc1)Sc2nnc(n2C)c3ccc(cc3)F
InChi [?]:
InChI=1/C19H19FN4OS/c1-13(18(25)23(2)16-7-5-4-6-8-16)26-19-22-21-17(24(19)3)14-9-11-15(20)12-10-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,6,19,10,9,11,8,12,21,25,22,24,2,20,23,7,17,3,14,26,16,15,5,18,4,13/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCCONCCCCCCCSCNNCNCCCCCCCF/rB:s1;s2;d3;s3;s5;s5;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19FN4OS
All Atoms:45
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.5274
Area:572.496
Solvation:-3.78498
Coulombic:-33.52
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:370.445
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.13
LogP (Chemaxon):3.74

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Descriptor Annotations

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