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Chemical ID: 7517502

Cn1c(nnc1SCC=Cc2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7517502

Name [?]:

3-cinnamylsulfanyl-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole

SMILES [?]:

Cn1c(nnc1SCC=Cc2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16N4O2S/c1-21-17(15-9-11-16(12-10-15)22(23)24)19-20-18(21)25-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,9,12,16,10,18,22,19,21,8,11,17,20,3,6,4,5,2,23,24,25,7/E:(3,4)(6,7)(9,10)(11,12)(23,24)/CRV:22.5/rA:25nCNCNNCSCCCCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s3;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O₂S
All Atoms:	41
Heavy Atoms:	25
Chiral Atoms:	None

ZAP Information [?]

Total:	7.24523
Area:	582.203
Solvation:	-7.30984
Coulombic:	-27.4838

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.87
LogP (Chemaxon):	None

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