ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4790988

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

Chemical ID:

4790988

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC

InChi [?]:

InChI=1/C22H24N4O2S/c1-4-13-26-21(17-7-6-8-19(14-17)28-3)24-25-22(26)29-15-20(27)23-18-11-9-16(5-2)10-12-18/h4,6-12,14H,1,5,13,15H2,2-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:21,1,29,20,2,24,23,25,4,8,5,7,19,27,12,3,22,6,26,10,17,14,9,16,15,18,11,28,13/E:(9,10)(11,12)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2777
Area:	656.45
Solvation:	-4.13352
Coulombic:	-42.5986

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.518
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.96
LogP (Chemaxon):	4.65

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