ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5548806

Cc1ccc(cc1)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3

Chemical ID:

5548806

Name [?]:

2-[4-methyl-5-(phenylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3

InChi [?]:

InChI=1/C20H21N5O2S/c1-14-8-10-16(11-9-14)21-18(26)12-17-23-24-20(25(17)2)28-13-19(27)22-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,17,26,25,27,24,28,3,7,4,6,11,19,2,23,5,12,9,20,15,8,22,13,14,16,10,21,18/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCNCOCCNNCNCSCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1365
Area:	639.452
Solvation:	-4.84978
Coulombic:	-50.8118

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.479
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.81
LogP (Chemaxon):	3.15

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