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Chemical ID: 7268586

Chemical ID:

7268586

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)NCC=C)c2ccc(cc2)OC

InChi [?]:

InChI=1/C16H20N4O2S/c1-4-10-17-14(21)11-23-16-19-18-15(20(16)5-2)12-6-8-13(22-3)9-7-12/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:15,1,23,14,2,17,21,18,20,13,9,16,19,10,4,7,12,5,6,3,11,22,8/E:(6,7)(8,9)/rA:23nCCNCNNCSCCONCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s4;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄O₂S
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1524
Area:	561.809
Solvation:	-3.89287
Coulombic:	-41.9599

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	332.422
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	1.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value