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Chemical ID: 4460347

CCn1c(nnc1SCC(=O)N(C2CCCCC2)C3CCCCC3)c4ccccc4C

Chemical ID:

4460347

Name [?]:

N,N-dicyclohexyl-2-[[4-ethyl-5-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)N(C2CCCCC2)C3CCCCC3)c4ccccc4C

InChi [?]:

InChI=1/C25H36N4OS/c1-3-28-24(22-17-11-10-12-19(22)2)26-27-25(28)31-18-23(30)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h10-12,17,20-21H,3-9,13-16,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,2,16,22,15,17,21,23,28,27,29,14,18,20,24,26,9,30,13,19,25,10,4,7,5,6,3,12,11,8/E:(4,5)(6,7,8,9)(13,14,15,16)(20,21)/rA:31nCCNCNNCSCCONCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s12;s19;s20;s21;s22;s19s23;s4;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₆N₄OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4628
Area:	666.452
Solvation:	-2.19846
Coulombic:	-31.6891

Bond Count [?]

All:	34
Single:	28
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.646
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.62
LogP (Chemaxon):	5.36

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