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Chemical ID: 7530338

CCn1c(nnc1SCC(=O)NC2CCCCC2)C(CO)NC(=O)c3ccccc3Cl

Chemical ID:

7530338

Name [?]:

2-chloro-N-[1-[5-(cyclohexylcarbamoylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxy-ethyl]-benzamide

SMILES [?]:

CCn1c(nnc1SCC(=O)NC2CCCCC2)C(CO)NC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C21H28ClN5O3S/c1-2-27-19(17(12-28)24-20(30)15-10-6-7-11-16(15)22)25-26-21(27)31-13-18(29)23-14-8-4-3-5-9-14/h6-7,10-11,14,17,28H,2-5,8-9,12-13H2,1H3,(H,23,29)(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,27,28,14,18,26,29,20,9,13,25,30,19,10,4,23,7,31,12,22,5,6,3,21,11,24,8/E:(4,5)(8,9)/rA:31cCCNCNNCSCCONCCCCCCCCONCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈ClN₅O₃S
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	12.8619
Area:	710.253
Solvation:	-4.89443
Coulombic:	-71.9312

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.4
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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