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Chemical ID: 4446953

CCn1c(nnc1SCC(=O)NCCc2ccccc2)c3ccc(cc3)OC

Chemical ID:

4446953

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)NCCc2ccccc2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H24N4O2S/c1-3-25-20(17-9-11-18(27-2)12-10-17)23-24-21(25)28-15-19(26)22-14-13-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,28,2,18,17,19,16,20,22,26,23,25,14,13,9,15,21,24,10,4,7,12,5,6,3,11,27,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCNCNNCSCCONCCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s4;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0313
Area:	652.173
Solvation:	-4.27306
Coulombic:	-42.1363

Bond Count [?]

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

Chemical Properties

Molecular Weight:	396.507
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.17
LogP (Chemaxon):	3.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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