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Chemical ID: 5149165

Cn1c(nnc1SCC(=O)Nc2cccc(c2)[N+](=O)[O-])c3ccc(cc3)O

Chemical ID:

5149165

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cccc(c2)[N+](=O)[O-])c3ccc(cc3)O

InChi [?]:

InChI=1/C17H15N5O4S/c1-21-16(11-5-7-14(23)8-6-11)19-20-17(21)27-10-15(24)18-12-3-2-4-13(9-12)22(25)26/h2-9,23H,10H2,1H3,(H,18,24)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,22,26,23,25,17,8,21,12,16,24,9,3,6,11,4,5,2,18,27,10,19,20,7/E:(5,6)(7,8)(25,26)/CRV:22.5/rA:27nCNCNNCSCCONCCCCCCN+OO-CCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s3;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₅O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.42559
Area:	598.805
Solvation:	-9.54453
Coulombic:	-59.5878

Bond Count [?]

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

Chemical Properties

Molecular Weight:	385.398
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.89
LogP (Chemaxon):	2.97

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