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Chemical ID: 6602371

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ncc(s4)[N+](=O)[O-]

Chemical ID:

6602371

Name [?]:

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-nitrothiazol-2-yl)-acetamide

SMILES [?]:

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ncc(s4)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H14N6O3S2/c26-15(21-18-20-11-16(30-18)25(27)28)12-29-19-23-22-17(13-7-3-1-4-8-13)24(19)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21,26)

InChi Info:

AuxInfo=1/1/N:1,15,2,6,14,16,3,5,13,17,25,19,4,12,20,26,7,23,10,24,22,8,9,11,28,21,29,30,18,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:25.5/rA:30nCCCCCCCNNCNCCCCCCSCCONCNCCSN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s19;d20;s20;s22;d23;s24;d25;s23s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄N₆O₃S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.16347
Area:	652.469
Solvation:	-9.14826
Coulombic:	-51.2736

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.485
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.43
LogP (Chemaxon):	3.84

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

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

Chemical Mix	Source	External ID	Descriptor	Value