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Chemical ID: 4457566

Cc1cc(cc(c1CSc2nnc(n2C)c3ccc(cc3)[N+](=O)[O-])C)C(C)(C)C

Chemical ID:

4457566

Name [?]:

3-[(2,6-dimethyl-4-tert-butyl-phenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole

SMILES [?]:

Cc1cc(cc(c1CSc2nnc(n2C)c3ccc(cc3)[N+](=O)[O-])C)C(C)(C)C

InChi [?]:

InChI=1/C22H26N4O2S/c1-14-11-17(22(3,4)5)12-15(2)19(14)13-29-21-24-23-20(25(21)6)16-7-9-18(10-8-16)26(27)28/h7-12H,13H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,25,27,28,29,15,17,21,18,20,3,5,8,2,6,16,4,19,7,13,10,26,12,11,14,22,23,24,9/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(14,15)(27,28)/CRV:26.5/rA:29nCCCCCCCCSCNNCNCCCCCCCN+OO-CCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;s6;s4;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.06048
Area:	650.464
Solvation:	-7.20113
Coulombic:	-26.6923

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.534
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.96
LogP (Chemaxon):	6.72

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