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Chemical ID: 3848129

COc1ccc(cc1NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4)Cl

Chemical ID:

3848129

Name [?]:

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxy-phenyl)-acetamide

SMILES [?]:

COc1ccc(cc1NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4)Cl

InChi [?]:

InChI=1/C24H27ClN4O2S/c1-31-21-13-12-18(25)15-20(21)26-23(30)16-32-24-28-27-22(14-17-8-4-2-5-9-17)29(24)19-10-6-3-7-11-19/h2,4-5,8-9,12-13,15,19H,3,6-7,10-11,14,16H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,29,22,28,30,21,23,27,31,20,24,5,4,25,7,12,26,6,19,8,3,17,10,14,32,9,16,15,18,11,2,13/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s19s23;s17;s25;s26;d27;s28;d29;d26s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.449
Area:	699.191
Solvation:	-4.03079
Coulombic:	-41.9073

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.016
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.71
LogP (Chemaxon):	4.98

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