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Chemical ID: 5156745

Chemical ID:

5156745

Name [?]:

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)NC2CCCCC2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H21BrN4OS/c1-22-16(12-7-9-13(18)10-8-12)20-21-17(22)24-11-15(23)19-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,19,23,20,22,8,18,21,12,9,3,6,24,11,4,5,2,10,7/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCNCNNCSCCONCCCCCCCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁BrN₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9097
Area:	577.298
Solvation:	-2.5227
Coulombic:	-34.5274

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	409.345
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.59
LogP (Chemaxon):	3.52

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

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Chemical Mix	Source	External ID	Descriptor	Value