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Chemical ID: 5547994

Cn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5547994

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H13N5O5S/c1-20-16(12-4-8-14(9-5-12)22(26)27)18-19-17(20)28-10-15(23)11-2-6-13(7-3-11)21(24)25/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,16,21,25,13,15,22,24,8,11,20,14,23,9,3,6,4,5,2,17,26,10,18,19,27,28,7/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)/CRV:21.5,22.5/rA:28nCNCNNCSCCOCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s3;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃N₅O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	0.996772
Area:	616.676
Solvation:	-14.4201
Coulombic:	-42.784

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	399.382
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.65
LogP (Chemaxon):	3.19

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