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Chemical ID: 6185865

CCCCSc1nnc(n1c2c(cccc2CC)C)CNC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

6185865

Name [?]:

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

SMILES [?]:

CCCCSc1nnc(n1c2c(cccc2CC)C)CNC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C27H38N4OS/c1-4-6-10-33-26-30-29-23(31(26)24-18(3)8-7-9-22(24)5-2)17-28-25(32)27-14-19-11-20(15-27)13-21(12-19)16-27/h7-9,19-21H,4-6,10-17H2,1-3H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,18,19,2,17,3,14,13,15,4,27,30,32,29,25,33,20,12,28,26,31,16,9,11,22,6,24,21,8,7,10,23,5/E:(11,12,13)(14,15,16)(19,20,21)/rA:33nCCCCSCNNCNCCCCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s12;s9;s20;s21;d22;s22;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₈N₄OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.9171
Area:	678.882
Solvation:	-2.05496
Coulombic:	-36.4811

Bond Count [?]

All:	37
Single:	31
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.683
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.24
LogP (Chemaxon):	5.81

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