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Chemical ID: 7249231

Chemical ID:

7249231

Name [?]:

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

SMILES [?]:

CCCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)C)C)O

InChi [?]:

InChI=1/C16H22N4O2S/c1-5-6-20-15(22)18-19-16(20)23-9-13(21)17-14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3,(H,17,21)(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,2,3,18,16,10,17,19,15,11,14,5,8,13,6,7,4,12,23,9/E:(3,4)(7,8)(11,12)/rA:23nCCCNCNNCSCCONCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.6869
Area:	557.553
Solvation:	-3.2519
Coulombic:	-50.454

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	334.438
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.33
LogP (Chemaxon):	2.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value