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Chemical ID: 6443359

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccccc3Br

Chemical ID:

6443359

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])c3ccccc3Br

InChi [?]:

InChI=1/C19H18BrN5O3S/c1-3-24-18(14-6-4-5-7-15(14)20)22-23-19(24)29-11-17(26)21-16-9-8-13(25(27)28)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,19,2,25,26,24,27,15,14,17,9,18,16,23,28,13,10,4,7,29,12,5,6,3,20,11,21,22,8/E:(27,28)/CRV:25.5/rA:29nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;s4;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈BrN₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.19766
Area:	646.677
Solvation:	-7.96928
Coulombic:	-45.24

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	476.348
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.75
LogP (Chemaxon):	4.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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