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Chemical ID: 6293396

Chemical ID:

6293396

Name [?]:

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

SMILES [?]:

CC(C)c1[nH]c(nn1)SCC(=O)Nc2ccccc2Br

InChi [?]:

InChI=1/C13H15BrN4OS/c1-8(2)12-16-13(18-17-12)20-7-11(19)15-10-6-4-3-5-9(10)14/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,3,17,16,18,15,10,2,19,14,11,4,6,20,13,5,8,7,12,9/E:(1,2)/rA:20nCCCCNCNNSCCONCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;d4s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅BrN₄OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3427
Area:	511.624
Solvation:	-2.44789
Coulombic:	-37.0495

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	355.255
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.85
LogP (Chemaxon):	2.37

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