ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5369474

c1ccc(c(c1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cc4)Cl)F

Chemical ID:

5369474

Name [?]:

N-(4-chlorophenyl)-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

c1ccc(c(c1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cc4)Cl)F

InChi [?]:

InChI=1/C22H22ClFN4OS/c23-15-10-12-16(13-11-15)25-20(29)14-30-22-27-26-21(18-8-4-5-9-19(18)24)28(22)17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:15,14,16,1,2,13,17,6,3,25,27,24,28,19,26,23,12,5,4,20,7,10,29,30,22,8,9,11,21,18/E:(2,3)(6,7)(10,11)(12,13)/rA:30nCCCCCCCNNCNCCCCCCSCCONCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClFN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6602
Area:	657.068
Solvation:	-3.76645
Coulombic:	-38.5704

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.954
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.14
LogP (Chemaxon):	5.54

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