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Chemical ID: 6577455

Chemical ID:

6577455

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2cnnc2SCC(=O)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C16H13BrN4OS/c17-12-6-8-13(9-7-12)19-15(22)10-23-16-20-18-11-21(16)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,19,21,18,22,13,8,20,17,4,14,11,23,9,16,10,7,15,12/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCNCNNCSCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃BrN₄OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6579
Area:	547.065
Solvation:	-3.0187
Coulombic:	-32.232

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	389.271
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.94
LogP (Chemaxon):	3.2

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