ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4497720

Cc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(c(c3)OC)OC

Chemical ID:

4497720

Name [?]:

2-[[4-allyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C22H24N4O3S/c1-5-11-26-21(16-8-6-7-15(2)12-16)24-25-22(26)30-14-20(27)23-17-9-10-18(28-3)19(13-17)29-4/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:15,1,30,28,14,4,3,5,22,23,13,7,26,17,2,6,21,24,25,18,8,11,20,9,10,12,19,29,27,16/rA:30nCCCCCCCCNNCNCCCSCCONCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3884
Area:	664.51
Solvation:	-6.22438
Coulombic:	-48.5016

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.517
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.14
LogP (Chemaxon):	4.0

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