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Chemical ID: 5458287

CCn1c(nnc1SCC(=O)c2ccccc2)CC(=O)Nc3cccc(c3)OC

Chemical ID:

5458287

Name [?]:

2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-(3-methoxyphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccccc2)CC(=O)Nc3cccc(c3)OC

InChi [?]:

InChI=1/C21H22N4O3S/c1-3-25-19(13-20(27)22-16-10-7-11-17(12-16)28-2)23-24-21(25)29-14-18(26)15-8-5-4-6-9-15/h4-12H,3,13-14H2,1-2H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,29,2,15,14,16,24,13,17,23,25,27,18,9,12,22,26,10,4,19,7,21,5,6,3,11,20,28,8/E:(5,6)(8,9)/rA:29nCCNCNNCSCCOCCCCCCCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s4;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1691
Area:	649.491
Solvation:	-6.06817
Coulombic:	-45.9862

Bond Count [?]

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

Chemical Properties

Molecular Weight:	410.491
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.29
LogP (Chemaxon):	2.76

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