ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5298856

Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC)C

Chemical ID:

5298856

Name [?]:

2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC)C

InChi [?]:

InChI=1/C22H24N4O2S/c1-5-12-26-21(17-10-7-11-18(13-17)28-4)24-25-22(26)29-14-19(27)23-20-15(2)8-6-9-16(20)3/h5-11,13H,1,12,14H2,2-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:20,1,29,28,19,4,23,3,5,22,24,18,26,11,2,6,21,25,9,7,16,13,8,15,14,17,10,27,12/E:(2,3)(8,9)(15,16)/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s25;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8064
Area:	643.592
Solvation:	-4.28344
Coulombic:	-42.0155

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.518
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.51
LogP (Chemaxon):	3.42

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