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Chemical ID: 6446568

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2CC(C)C)c3ccc(cc3)Cl

Chemical ID:

6446568

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2CC(C)C)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H25ClN4OS/c1-14(2)12-27-21(17-6-8-18(23)9-7-17)25-26-22(27)29-13-20(28)24-19-10-5-15(3)11-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:21,22,1,8,3,24,28,25,27,4,7,19,12,20,2,6,23,26,5,10,17,14,29,9,16,15,18,11,13/E:(1,2)(6,7)(8,9)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s20;s17;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClN₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7677
Area:	664.625
Solvation:	-2.84794
Coulombic:	-35.1481

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.979
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.89
LogP (Chemaxon):	5.31

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