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Chemical ID: 7533612

Cn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

7533612

Name [?]:

3,4-dichloro-N-[2-[5-[(2-fluorophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C20H18Cl2FN5O2S/c1-28-17(8-9-24-19(30)12-6-7-13(21)14(22)10-12)26-27-20(28)31-11-18(29)25-16-5-3-2-4-15(16)23/h2-7,10H,8-9,11H2,1H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,25,26,19,20,29,8,24,27,28,17,12,3,9,22,6,31,30,18,21,11,4,5,2,10,23,7/rA:31nCNCNNCSCCONCCCCCCFCCNCOCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s3;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈Cl₂FN₅O₂S
All Atoms:	49
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	13.1656
Area:	719.97
Solvation:	-4.8336
Coulombic:	-58.2379

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.27
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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