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Chemical ID: 4654439

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccco4

Chemical ID:

4654439

Name [?]:

2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccco4

InChi [?]:

InChI=1/C20H15N5O4S/c26-18(21-14-8-10-16(11-9-14)25(27)28)13-30-20-23-22-19(17-7-4-12-29-17)24(20)15-5-2-1-3-6-15/h1-12H,13H2,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,3,5,27,18,22,19,21,29,13,17,4,20,26,14,8,11,16,9,10,7,23,15,24,25,30,12/E:(2,3)(5,6)(8,9)(10,11)(27,28)/CRV:25.5/rA:30nCCCCCCNCNNCSCCONCCCCCCN+OO-CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s8;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅N₅O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.88741
Area:	641.281
Solvation:	-9.14462
Coulombic:	-51.996

Bond Count [?]

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

Chemical Properties

Molecular Weight:	421.43
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.57
LogP (Chemaxon):	3.61

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