ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3855468

Chemical ID:

3855468

Name [?]:

2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)-acetamide

SMILES [?]:

CC1CCCCC1NC(=O)CSc2nnc(n2CCOC)c3ccncc3

InChi [?]:

InChI=1/C19H27N5O2S/c1-14-5-3-4-6-16(14)21-17(25)13-27-19-23-22-18(24(19)11-12-26-2)15-7-9-20-10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,21,4,5,3,6,23,27,24,26,18,19,11,2,22,7,9,16,13,25,8,15,14,17,10,20,12/E:(7,8)(9,10)/rA:27cCCCCCCCNCOCSCNNCNCCOCCCCNCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s16;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇N₅O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	2

ZAP Information [?]

Total:	11.2414
Area:	624.43
Solvation:	-4.36935
Coulombic:	-45.635

Bond Count [?]

All:	29
Single:	23
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	389.516
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.65
LogP (Chemaxon):	1.65

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