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Chemical ID: 6443342

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccccc3Br)[N+](=O)[O-]

Chemical ID:

6443342

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccccc3Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16BrN5O3S/c1-11-9-12(24(26)27)7-8-15(11)20-16(25)10-28-18-22-21-17(23(18)2)13-5-3-4-6-14(13)19/h3-9H,10H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,18,21,22,20,23,5,6,3,11,2,4,19,24,7,9,16,13,25,8,15,14,17,26,10,27,28,12/E:(26,27)/CRV:24.5/rA:28nCCCCCCCNCOCSCNNCNCCCCCCCBrN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s21;d22;d19s23;s24;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆BrN₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.50186
Area:	627.049
Solvation:	-8.17436
Coulombic:	-44.6854

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.322
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.32
LogP (Chemaxon):	3.86

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

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

Chemical Mix	Source	External ID	Descriptor	Value