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Chemical ID: 4465246

Chemical ID:

4465246

Name [?]:

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

SMILES [?]:

CCc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)N(CC)CC

InChi [?]:

InChI=1/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)17-12-7-9-13(10-8-12)21(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,17,22)(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,21,23,2,20,22,14,18,15,17,9,13,16,3,10,5,12,4,7,6,19,11,8/E:(2,3)(5,6)(7,8)(9,10)/rA:23nCCCNCNNSCCONCCCCCCNCCCC/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃N₅OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1486
Area:	572.962
Solvation:	-3.17542
Coulombic:	-41.7137

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	333.453
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.82
LogP (Chemaxon):	2.49

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

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Chemical Mix	Source	External ID	Descriptor	Value