Chemical ID: 7165408

Cc1c(cn(n1)C)C=Nn2c(nnc2S)C(F)F
Chemical ID:
7165408
Name [?]:
5-(difluoromethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyleneamino]-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1c(cn(n1)C)C=Nn2c(nnc2S)C(F)F
InChi [?]:
InChI=1/C9H10F2N6S/c1-5-6(4-16(2)15-5)3-12-17-8(7(10)11)13-14-9(17)18/h3-4,7H,1-2H3,(H,14,18)
InChi Info:
AuxInfo=1/1/N:1,7,8,4,2,3,16,11,14,17,18,9,12,13,6,5,10,15/E:(10,11)/rA:18nCCCCNNCCNNCNNCSCFF/rB:s1;s2;d3;s4;d2s5;s5;s3;w8;s9;s10;d11;s12;s10d13;s14;s11;s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10F2N6S
All Atoms:28
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:5.7445
Area:431.723
Solvation:-5.04858
Coulombic:-23.7214
Bond Count [?]
All:19
Single:14
Double:5
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:272.279
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.61
LogP (Chemaxon):0.46

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Descriptor Annotations

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