ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7293798

Chemical ID:

7293798

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)NC2CCCCC2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H23ClN4OS/c1-2-23-17(13-8-10-14(19)11-9-13)21-22-18(23)25-12-16(24)20-15-6-4-3-5-7-15/h8-11,15H,2-7,12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,20,24,21,23,9,19,22,13,10,4,7,25,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCNCNNCSCCONCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃ClN₄OS
All Atoms:	48
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5657
Area:	602.195
Solvation:	-2.48923
Coulombic:	-35.1043

Bond Count [?]

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

Chemical Properties

Molecular Weight:	378.92
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.84
LogP (Chemaxon):	3.58

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