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Chemical ID: 4467687

Chemical ID:

4467687

Name [?]:

2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3nccs3

InChi [?]:

InChI=1/C16H17N5O2S2/c1-11-3-5-12(6-4-11)23-9-13-19-20-16(21(13)2)25-10-14(22)18-15-17-7-8-24-15/h3-8H,9-10H2,1-2H3,(H,17,18,22)

InChi Info:

AuxInfo=1/1/N:1,15,3,7,4,6,23,24,9,17,2,5,10,18,21,13,22,20,11,12,14,19,8,25,16/E:(3,4)(5,6)/rA:25nCCCCCCCOCCNNCNCSCCONCNCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇N₅O₂S₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86432
Area:	606.268
Solvation:	-5.29237
Coulombic:	-43.9398

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	375.471
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.22
LogP (Chemaxon):	2.52

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