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Chemical ID: 5545647

Chemical ID:

5545647

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2nc(cs2)C)c3ccccc3

InChi [?]:

InChI=1/C16H17N5OS2/c1-3-21-14(12-7-5-4-6-8-12)19-20-16(21)24-10-13(22)18-15-17-11(2)9-23-15/h4-9H,3,10H2,1-2H3,(H,17,18,22)

InChi Info:

AuxInfo=1/1/N:1,18,2,22,21,23,20,24,16,9,15,19,10,4,13,7,14,12,5,6,3,11,17,8/E:(5,6)(7,8)/rA:24nCCNCNNCSCCONCNCCSCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇N₅OS₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.061
Area:	570.568
Solvation:	-3.20316
Coulombic:	-38.555

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	359.471
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.08
LogP (Chemaxon):	3.07

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