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Chemical ID: 5391031

Chemical ID:

5391031

Name [?]:

N-(2-bromophenyl)-2-[1-(p-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccccc3Br

InChi [?]:

InChI=1/C16H14BrN5OS/c1-11-6-8-12(9-7-11)22-16(19-20-21-22)24-10-15(23)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,23)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,3,7,4,6,14,2,5,23,18,15,9,24,17,10,11,12,8,16,13/E:(6,7)(8,9)/rA:24nCCCCCCCNCNNNSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄BrN₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6682
Area:	560.745
Solvation:	-2.35043
Coulombic:	-28.2964

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	404.285
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.04
LogP (Chemaxon):	3.86

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