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Chemical ID: 4462631

Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4462631

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H13FN4O3S/c1-21-16(12-3-2-4-14(9-12)22(24)25)19-20-17(21)26-10-15(23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,12,16,13,15,23,8,11,18,14,22,9,3,6,17,4,5,2,24,10,25,26,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCNCNNCSCCOCCCCCCFCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃FN₄O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.86728
Area:	573.35
Solvation:	-9.46646
Coulombic:	-35.4787

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	372.375
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.05
LogP (Chemaxon):	3.37

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

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

Chemical Mix	Source	External ID	Descriptor	Value