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Chemical ID: 7533299

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CC(=O)Nc3cccc(c3Cl)Cl

Chemical ID:

7533299

Name [?]:

2-[[4-allyl-5-[(2,3-dichlorophenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CC(=O)Nc3cccc(c3Cl)Cl

InChi [?]:

InChI=1/C21H18Cl2FN5O2S/c1-2-10-29-17(11-18(30)26-16-9-5-6-13(22)20(16)23)27-28-21(29)32-12-19(31)25-15-8-4-3-7-14(15)24/h2-9H,1,10-12H2,(H,25,31)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,27,28,18,15,26,3,21,10,29,19,14,25,5,22,11,30,8,32,31,20,13,24,6,7,4,23,12,9/rA:32nCCCNCNNCSCCONCCCCCCFCCONCCCCCCClCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈Cl₂FN₅O₂S
All Atoms:	50
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	12.5985
Area:	702.601
Solvation:	-4.96652
Coulombic:	-57.8548

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.39
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