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Chemical ID: 6185863

CCCSc1nnc(n1c2c(cccc2CC)C)CNC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

6185863

Name [?]:

N-[[4-(2-ethyl-6-methyl-phenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

SMILES [?]:

CCCSc1nnc(n1c2c(cccc2CC)C)CNC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C26H36N4OS/c1-4-9-32-25-29-28-22(30(25)23-17(3)7-6-8-21(23)5-2)16-27-24(31)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-8,18-20H,4-5,9-16H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,17,18,2,16,13,12,14,3,26,29,31,28,24,32,19,11,27,25,30,15,8,10,21,5,23,20,7,6,9,22,4/E:(10,11,12)(13,14,15)(18,19,20)/rA:32nCCCSCNNCNCCCCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s11;s8;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₄OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2647
Area:	652.951
Solvation:	-2.05907
Coulombic:	-36.171

Bond Count [?]

All:	36
Single:	30
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.656
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.67
LogP (Chemaxon):	5.42

Name Annotations

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

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