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Chemical ID: 5373807

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)CCNC(=O)c3ccccc3F

Chemical ID:

5373807

Name [?]:

N-[2-[5-[(3-chloro-4-fluoro-phenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)CCNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C20H18ClF2N5O2S/c1-28-17(8-9-24-19(30)13-4-2-3-5-15(13)22)26-27-20(28)31-11-18(29)25-12-6-7-16(23)14(21)10-12/h2-7,10H,8-9,11H2,1H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,27,28,26,29,13,14,20,21,17,8,12,25,16,30,15,3,9,23,6,18,31,19,22,11,4,5,2,10,24,7/rA:31nCNCNNCSCCONCCCCCCClFCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈ClF₂N₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8448
Area:	694.869
Solvation:	-6.52689
Coulombic:	-59.3582

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.905
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.81
LogP (Chemaxon):	2.92

Name Annotations

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

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