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Chemical ID: 5133732

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3[N+](=O)[O-])c4ccco4

Chemical ID:

5133732

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3[N+](=O)[O-])c4ccco4

InChi [?]:

InChI=1/C21H17N5O4S/c1-14-8-10-15(11-9-14)25-20(18-7-4-12-30-18)23-24-21(25)31-13-19(27)22-16-5-2-3-6-17(16)26(28)29/h2-12H,13H2,1H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,20,21,29,19,22,28,3,7,4,6,30,14,2,5,18,23,27,15,9,12,17,10,11,8,24,16,25,26,31,13/E:(8,9)(10,11)(28,29)/CRV:26.5/rA:31nCCCCCCCNCNNCSCCONCCCCCCN+OO-CCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s9;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.48582
Area:	649.137
Solvation:	-7.74261
Coulombic:	-54.6845

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.457
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.65
LogP (Chemaxon):	4.08

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