ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3848156

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4

Chemical ID:

3848156

Name [?]:

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4

InChi [?]:

InChI=1/C25H30N4OS/c1-18-13-14-22(19(2)15-18)26-24(30)17-31-25-28-27-23(16-20-9-5-3-6-10-20)29(25)21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21H,4,7-8,11-12,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,8,29,22,28,30,21,23,27,31,20,24,3,4,7,25,12,2,6,26,19,5,17,10,14,9,16,15,18,11,13/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s19s23;s17;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7532
Area:	674.41
Solvation:	-3.10706
Coulombic:	-34.324

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.598
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.83
LogP (Chemaxon):	5.0

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