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Chemical ID: 7219682

Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)[N-]c2ncn(n2)Cc3ccc(c(c3)Cl)Cl

Chemical ID:

7219682

Name [?]:

[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-azanide

SMILES [?]:

Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)[N-]c2ncn(n2)Cc3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C15H13Cl2F2N6O2S/c1-8-13(9(2)25(21-8)14(18)19)28(26,27)23-15-20-7-24(22-15)6-10-3-4-11(16)12(17)5-10/h3-5,7,14H,6H2,1-2H3/q-1

InChi Info:

AuxInfo=1/0/N:1,10,22,23,26,20,17,2,4,21,24,25,3,7,15,28,27,8,9,16,6,19,14,18,5,12,13,11/E:(18,19)(26,27)/CRV:23-1,28.6/rA:28nCCCCNNCFFCSOON-CNCNNCCCCCCCClCl/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;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃Cl₂F₂N₆O₂S-
All Atoms:	41
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.5868
Area:	617.383
Solvation:	-36.0214
Coulombic:	-1.74512

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	450.271
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.3
LogP (Chemaxon):	2.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value