ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5122511

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)c4ccccc4C

Chemical ID:

5122511

Name [?]:

N-(4-ethoxyphenyl)-2-[[5-(o-tolyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)c4ccccc4C

InChi [?]:

InChI=1/C25H24N4O2S/c1-3-31-21-15-13-19(14-16-21)26-23(30)17-32-25-28-27-24(22-12-8-7-9-18(22)2)29(25)20-10-5-4-6-11-20/h4-16H,3,17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,32,2,23,22,24,29,28,30,21,25,27,6,8,5,9,13,31,7,20,4,26,11,18,15,10,17,16,19,12,3,14/E:(5,6)(10,11)(13,14)(15,16)/rA:32nCCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1424
Area:	688.119
Solvation:	-4.06055
Coulombic:	-42.3099

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.55
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.87
LogP (Chemaxon):	5.26

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