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Chemical ID: 7145999

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccn3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

7145999

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccn3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H16N6O3S/c28-19(23-18-11-4-5-12-22-18)14-31-21-25-24-20(26(21)16-8-2-1-3-9-16)15-7-6-10-17(13-15)27(29)30/h1-13H,14H2,(H,22,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,20,25,24,3,5,26,18,21,28,13,23,4,27,17,14,8,11,22,16,9,10,7,29,15,30,31,12/E:(2,3)(8,9)(29,30)/CRV:27.5/rA:31nCCCCCCNCNNCSCCONCCCCCNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s8;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₆O₃S
All Atoms:	47
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.48357
Area:	651.532
Solvation:	-9.80472
Coulombic:	-48.2553

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	432.456
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.34
LogP (Chemaxon):	4.05

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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