ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3853892

COCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)OC

Chemical ID:

3853892

Name [?]:

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

SMILES [?]:

COCCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C20H22N4O3S/c1-26-13-12-24-19(15-8-10-17(27-2)11-9-15)22-23-20(24)28-14-18(25)21-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,28,18,17,19,16,20,22,26,23,25,4,3,11,21,15,24,12,6,9,14,7,8,5,13,2,27,10/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCOCCNCNNCSCCONCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s6;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4582
Area:	637.621
Solvation:	-5.4823
Coulombic:	-48.6821

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	398.48
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.26
LogP (Chemaxon):	2.88

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