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Chemical ID: 7406671

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])c4ccccc4F

Chemical ID:

7406671

Name [?]:

3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])c4ccccc4F

InChi [?]:

InChI=1/C21H15FN4O2S/c22-19-9-5-4-8-18(19)20-23-24-21(25(20)16-6-2-1-3-7-16)29-14-15-10-12-17(13-11-15)26(27)28/h1-13H,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,25,26,3,5,24,27,15,19,16,18,13,14,4,17,23,28,8,11,29,9,10,7,20,21,22,12/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:26.5/rA:29nCCCCCCNCNNCSCCCCCCCN+OO-CCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅FN₄O₂S
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.27986
Area:	613.352
Solvation:	-8.05393
Coulombic:	-31.3784

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.434
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.0
LogP (Chemaxon):	5.71

Name Annotations

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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