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Chemical ID: 5138685

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5138685

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H14ClN5O3S/c1-22-16(11-2-8-14(9-3-11)23(25)26)20-21-17(22)27-10-15(24)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,20,24,14,16,13,17,21,23,8,19,15,12,22,9,3,6,18,11,4,5,2,25,10,26,27,7/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:23.5/rA:27nCNCNNCSCCONCCCCCCClCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄ClN₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.9115
Area:	619.427
Solvation:	-8.57418
Coulombic:	-44.5922

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	403.844
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.92
LogP (Chemaxon):	3.77

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

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Chemical Mix	Source	External ID	Descriptor	Value