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Chemical ID: 5893404

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)C4CCC4)Cl

Chemical ID:

5893404

Name [?]:

N-[[4-(5-chloro-2-methyl-phenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)C4CCC4)Cl

InChi [?]:

InChI=1/C23H25ClN4O2S/c1-15-9-10-18(24)12-20(15)28-21(13-25-22(29)17-6-4-7-17)26-27-23(28)31-14-16-5-3-8-19(11-16)30-2/h3,5,8-12,17H,4,6-7,13-14H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,22,17,29,16,28,30,18,3,4,20,6,23,14,2,15,27,5,19,7,9,25,12,31,24,10,11,8,26,21,13/E:(6,7)/rA:31nCCCCCCCNCNNCSCCCCCCCOCCNCOCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s24;d25;s25;s27;s28;s27s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.817
Area:	708.6
Solvation:	-3.89801
Coulombic:	-42.0137

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.989
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.06
LogP (Chemaxon):	4.34

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