ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4455806

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)Cc3ccc(cc3)OC

Chemical ID:

4455806

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)Cc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H26N4O2S/c1-4-16-6-10-18(11-7-16)23-21(27)15-29-22-25-24-20(26(22)5-2)14-17-8-12-19(28-3)13-9-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,29,2,19,4,8,23,27,5,7,24,26,21,12,3,22,6,25,17,10,14,9,16,15,18,11,28,13/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.161
Area:	669.224
Solvation:	-4.56959
Coulombic:	-39.9903

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.534
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.58
LogP (Chemaxon):	4.09

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