ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5305719

Chemical ID:

5305719

Name [?]:

2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)-acetamide

SMILES [?]:

CCc1ccccc1NC(=O)CSc2nnc(n2CC=C)c3ccccc3

InChi [?]:

InChI=1/C21H22N4OS/c1-3-14-25-20(17-11-6-5-7-12-17)23-24-21(25)27-15-19(26)22-18-13-9-8-10-16(18)4-2/h3,5-13H,1,4,14-15H2,2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:21,1,20,2,25,24,26,5,6,4,23,27,7,19,12,3,22,8,10,17,14,9,16,15,18,11,13/E:(6,7)(11,12)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5401
Area:	614.36
Solvation:	-2.81889
Coulombic:	-36.7153

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	378.492
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.84
LogP (Chemaxon):	4.25

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