Chemical ID: 7219601

Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)[N-]c2ncn(n2)Cc3ccccc3F
Chemical ID:
7219601
Name [?]:
[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)[N-]c2ncn(n2)Cc3ccccc3F
InChi [?]:
InChI=1/C15H14F3N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-5-3-4-6-12(11)16/h3-6,8,14H,7H2,1-2H3/q-1
InChi Info:
AuxInfo=1/0/N:1,10,23,24,22,25,20,17,2,4,21,26,3,7,15,27,8,9,16,6,19,14,18,5,12,13,11/E:(17,18)(25,26)/CRV:22-1,27.6/rA:27nCCCCNNCFFCSOON-CNCNNCCCCCCCF/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s4;s3;d11;d11;s11;s14;s15;d16;s17;d15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14F3N6O2S-
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-24.3845
Area:557.411
Solvation:-38.3198
Coulombic:-3.17113
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.372
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.22
LogP (Chemaxon):1.98

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Experimental Annotations

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Descriptor Annotations

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