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Chemical ID: 7531800

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccccc3F

Chemical ID:

7531800

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C22H21F2N5O2S/c1-2-13-29-19(11-12-25-21(31)15-7-3-4-8-16(15)23)27-28-22(29)32-14-20(30)26-18-10-6-5-9-17(18)24/h2-10H,1,11-14H2,(H,25,31)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,28,29,17,16,27,30,18,15,21,22,3,10,26,31,19,14,5,11,24,8,32,20,23,13,6,7,4,12,25,9/rA:32nCCCNCNNCSCCONCCCCCCFCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁F₂N₅O₂S
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	11.1036
Area:	687.806
Solvation:	-6.09159
Coulombic:	-62.4561

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.8
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