ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7249232

Chemical ID:

7249232

Name [?]:

N-(2-ethyl-6-methyl-phenyl)-2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CCCn1c(nnc1SCC(=O)Nc2c(cccc2CC)C)O

InChi [?]:

InChI=1/C16H22N4O2S/c1-4-9-20-15(22)18-19-16(20)23-10-13(21)17-14-11(3)7-6-8-12(14)5-2/h6-8H,4-5,9-10H2,1-3H3,(H,17,21)(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,21,22,2,20,17,16,18,3,10,15,19,11,14,5,8,13,6,7,4,12,23,9/rA:23nCCCNCNNCSCCONCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₄O₂S
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7065
Area:	557.508
Solvation:	-3.23119
Coulombic:	-51.0645

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	334.438
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.36
LogP (Chemaxon):	2.47

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