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Chemical ID: 6617180

Cc1ccc(cc1C)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])Cc4ccccc4

Chemical ID:

6617180

Name [?]:

3-benzyl-4-(3,4-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

SMILES [?]:

Cc1ccc(cc1C)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])Cc4ccccc4

InChi [?]:

InChI=1/C24H22N4O2S/c1-17-8-11-22(14-18(17)2)27-23(15-19-6-4-3-5-7-19)25-26-24(27)31-16-20-9-12-21(13-10-20)28(29)30/h3-14H,15-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,29,28,30,27,31,3,17,21,4,18,20,6,25,15,2,7,26,16,19,5,10,13,11,12,9,22,23,24,14/E:(4,5)(6,7)(9,10)(12,13)(29,30)/CRV:28.5/rA:31nCCCCCCCCNCNNCSCCCCCCCN+OO-CCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.4146
Area:	669.661
Solvation:	-7.32693
Coulombic:	-27.1133

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.523
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.52
LogP (Chemaxon):	6.34

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