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Chemical ID: 5625958

Chemical ID:

5625958

Name [?]:

4-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

SMILES [?]:

CC(C)Cn1c(nnc1SCc2ccc(cc2)C#N)c3ccccc3F

InChi [?]:

InChI=1/C20H19FN4S/c1-14(2)12-25-19(17-5-3-4-6-18(17)21)23-24-20(25)26-13-16-9-7-15(11-22)8-10-16/h3-10,14H,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,22,23,21,24,14,16,13,17,18,4,11,2,15,12,20,25,6,9,26,19,7,8,5,10/E:(1,2)(7,8)(9,10)/rA:26nCCCCNCNNCSCCCCCCCCNCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;t18;s6;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉FN₄S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.722
Area:	587.209
Solvation:	-2.95819
Coulombic:	-22.8101

Bond Count [?]

All:	28
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	366.456
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.46
LogP (Chemaxon):	5.38

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

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Chemical Mix	Source	External ID	Descriptor	Value