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Chemical ID: 6589673

Cc1cccc(c1NC(=O)CSc2nnc(n2C3CCCC3)c4ccccc4Cl)C

Chemical ID:

6589673

Name [?]:

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2C3CCCC3)c4ccccc4Cl)C

InChi [?]:

InChI=1/C23H25ClN4OS/c1-15-8-7-9-16(2)21(15)25-20(29)14-30-23-27-26-22(18-12-5-6-13-19(18)24)28(23)17-10-3-4-11-17/h5-9,12-13,17H,3-4,10-11,14H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,30,20,21,25,26,4,3,5,19,22,24,27,11,2,6,18,23,28,9,7,16,13,29,8,15,14,17,10,12/E:(1,2)(3,4)(8,9)(10,11)(15,16)/rA:30nCCCCCCCNCOCSCNNCNCCCCCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s18s21;s16;s23;d24;s25;d26;d23s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3576
Area:	656.562
Solvation:	-3.05647
Coulombic:	-34.8839

Bond Count [?]

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

Chemical Properties

Molecular Weight:	440.99
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.86
LogP (Chemaxon):	4.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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