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Chemical ID: 5389566

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]

Chemical ID:

5389566

Name [?]:

2-[[4-allyl-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H25N5O4S/c1-5-10-27-21(13-32-20-9-6-15(2)11-17(20)4)25-26-23(27)33-14-22(29)24-19-8-7-18(28(30)31)12-16(19)3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:18,1,30,8,17,3,26,25,4,16,7,28,10,20,2,29,6,27,24,5,11,21,14,23,12,13,15,31,22,32,33,9,19/E:(30,31)/CRV:28.5/rA:33nCCCCCCCCOCCNNCNCCCSCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.66095
Area:	725.792
Solvation:	-9.48384
Coulombic:	-53.0932

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.542
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.49
LogP (Chemaxon):	4.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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