ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4790067

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

4790067

Name [?]:

2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)-ethanone

SMILES [?]:

COc1cccc(c1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C26H23N3O2S/c1-3-16-29-25(22-10-7-11-23(17-22)31-2)27-28-26(29)32-18-24(30)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h3-15,17H,1,16,18H2,2H3

InChi Info:

AuxInfo=1/0/N:16,1,15,30,29,31,5,28,32,6,4,23,25,22,26,14,8,18,27,24,21,7,3,19,9,12,10,11,13,20,2,17/E:(5,6)(8,9)(12,13)(14,15)/rA:32nCOCCCCCCCNNCNCCCSCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0206
Area:	691.111
Solvation:	-4.2572
Coulombic:	-32.5867

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	441.546
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.59
LogP (Chemaxon):	5.45

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