ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6443394

Chemical ID:

6443394

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)C3CCCCC3

InChi [?]:

InChI=1/C18H23BrN4OS/c1-2-23-17(13-6-4-3-5-7-13)21-22-18(23)25-12-16(24)20-15-10-8-14(19)9-11-15/h8-11,13H,2-7,12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,21,25,15,17,14,18,9,20,16,13,10,4,7,19,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCNCNNCSCCONCCCCCCBrCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃BrN₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3351
Area:	598.615
Solvation:	-2.63027
Coulombic:	-33.0282

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.372
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.95
LogP (Chemaxon):	4.3

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