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Chemical ID: 6185722

CCc1cccc(c1n2c(nnc2SC(C)CC)CNC(=O)C34CC5CC(C3)CC(C5)C4)CC

Chemical ID:

6185722

Name [?]:

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

SMILES [?]:

CCc1cccc(c1n2c(nnc2SC(C)CC)CNC(=O)C34CC5CC(C3)CC(C5)C4)CC

InChi [?]:

InChI=1/C28H40N4OS/c1-5-18(4)34-27-31-30-24(32(27)25-22(6-2)9-8-10-23(25)7-3)17-29-26(33)28-14-19-11-20(15-28)13-21(12-19)16-28/h8-10,18-21H,5-7,11-17H2,1-4H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:18,1,34,16,17,2,33,5,4,6,26,29,31,28,24,32,19,15,27,25,30,3,7,10,8,21,13,23,20,11,12,9,22,14/E:(2,3)(6,7)(9,10)(11,12,13)(14,15,16)(19,20,21)(22,23)/rA:34cCCCCCCCCNCNNCSCCCCCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s9d12;s13;s14;s15;s15;s17;s10;s19;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;s7;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₄₀N₄OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	14.7504
Area:	668.788
Solvation:	-1.96926
Coulombic:	-36.9383

Bond Count [?]

All:	38
Single:	32
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.71
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.43
LogP (Chemaxon):	6.12

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

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Chemical Mix	Source	External ID	Descriptor	Value