ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5556730

Cc1cccc(c1OCc2nnc(n2CC=C)SCC(=O)Nc3ccccc3F)C

Chemical ID:

5556730

Name [?]:

2-[[4-allyl-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide

SMILES [?]:

Cc1cccc(c1OCc2nnc(n2CC=C)SCC(=O)Nc3ccccc3F)C

InChi [?]:

InChI=1/C22H23FN4O2S/c1-4-12-27-19(13-29-21-15(2)8-7-9-16(21)3)25-26-22(27)30-14-20(28)24-18-11-6-5-10-17(18)23/h4-11H,1,12-14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:17,1,30,16,26,25,4,3,5,27,24,15,9,19,2,6,28,23,10,20,7,13,29,22,11,12,14,21,8,18/E:(2,3)(8,9)(15,16)/rA:30nCCCCCCCOCCNNCNCCCSCCONCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃FN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7619
Area:	649.618
Solvation:	-4.47858
Coulombic:	-47.3655

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.508
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.44
LogP (Chemaxon):	3.95

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