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Chemical ID: 5116945

Cc1cccc(c1NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)[N+](=O)[O-])C

Chemical ID:

5116945

Name [?]:

2,6-dimethyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

SMILES [?]:

Cc1cccc(c1NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)[N+](=O)[O-])C

InChi [?]:

InChI=1/C24H23N5O2S/c1-17-7-6-8-18(2)23(17)25-15-22-26-27-24(28(22)20-9-4-3-5-10-20)32-16-19-11-13-21(14-12-19)29(30)31/h3-14,25H,15-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,18,17,19,4,3,5,16,20,24,28,25,27,9,22,2,6,23,15,26,10,7,13,8,11,12,14,29,30,31,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)(30,31)/CRV:29.5/rA:32nCCCCCCCNCCNNCNCCCCCCSCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.12214
Area:	671.65
Solvation:	-7.6691
Coulombic:	-38.4916

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.538
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.7
LogP (Chemaxon):	5.82

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