Chemical ID: 7215273

CCSc1nnc(n1NC(=O)c2c(nn(c2C)C)C)C(F)F
Chemical ID:
7215273
Name [?]:
N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1,3,5-trimethyl-pyrazole-4-carboxamide
SMILES [?]:
CCSc1nnc(n1NC(=O)c2c(nn(c2C)C)C)C(F)F
InChi [?]:
InChI=1/C12H16F2N6OS/c1-5-22-12-16-15-10(9(13)14)20(12)18-11(21)8-6(2)17-19(4)7(8)3/h9H,5H2,1-4H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,19,17,18,2,13,16,12,20,7,10,4,21,22,6,5,14,9,15,8,11,3/E:(13,14)/rA:22nCCSCNNCNNCOCCNNCCCCCFF/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s10;s12;d13;s14;d12s15;s16;s15;s13;s7;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16F2N6OS
All Atoms:38
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.26343
Area:490.597
Solvation:-5.0015
Coulombic:-40.2364
Bond Count [?]
All:23
Single:18
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:330.358
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.6
LogP (Chemaxon):0.08

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