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Chemical ID: 7269603

CC(C(=O)Nc1ccccc1F)Sc2nnc(n2C3CCCC3)c4ccccc4Cl

Chemical ID:

7269603

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccccc1F)Sc2nnc(n2C3CCCC3)c4ccccc4Cl

InChi [?]:

InChI=1/C22H22ClFN4OS/c1-14(21(29)25-19-13-7-6-12-18(19)24)30-22-27-26-20(16-10-4-5-11-17(16)23)28(22)15-8-2-3-9-15/h4-7,10-15H,2-3,8-9H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,21,22,26,27,9,8,20,23,25,28,10,7,2,19,24,29,11,6,17,3,14,30,12,5,16,15,18,4,13/E:(2,3)(8,9)/rA:30cCCCONCCCCCCFSCNNCNCCCCCCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s2;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s19s22;s17;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClFN₄OS
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8695
Area:	639.842
Solvation:	-3.12655
Coulombic:	-40.4263

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:	6.87
LogP (Chemaxon):	5.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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