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Chemical ID: 7320824

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSc4nncn4c5ccccc5

Chemical ID:

7320824

Name [?]:

N-[1-(1-adamantyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CSc4nncn4c5ccccc5

InChi [?]:

InChI=1/C22H28N4OS/c1-15(22-10-16-7-17(11-22)9-18(8-16)12-22)24-20(27)13-28-21-25-23-14-26(21)19-5-3-2-4-6-19/h2-6,14-18H,7-13H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,6,9,11,8,4,12,16,21,2,7,5,10,23,14,18,3,20,13,19,22,15,17/E:(3,4)(5,6)(7,8,9)(10,11,12)(16,17,18)/rA:28cCCCCCCCCCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₄OS
All Atoms:	56
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2352
Area:	598.3
Solvation:	-2.72229
Coulombic:	-33.5544

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	396.55
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.72
LogP (Chemaxon):	3.06

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

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

Chemical Mix	Source	External ID	Descriptor	Value