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Chemical ID: 5429396

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])C(C)NC(=O)c3ccccc3

Chemical ID:

5429396

Name [?]:

N-[1-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])C(C)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C21H21N5O4S/c1-3-25-19(14(2)22-20(28)15-8-5-4-6-9-15)23-24-21(25)31-13-18(27)16-10-7-11-17(12-16)26(29)30/h4-12,14H,3,13H2,1-2H3,(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,22,2,29,28,30,14,27,31,13,15,17,9,21,26,12,16,10,4,24,7,23,5,6,3,18,11,25,19,20,8/E:(5,6)(8,9)(29,30)/CRV:26.5/rA:31cCCNCNNCSCCOCCCCCCN+OO-CCNCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.87288
Area:	695.564
Solvation:	-9.51623
Coulombic:	-54.125

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	439.489
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.01
LogP (Chemaxon):	2.76

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

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Chemical Mix	Source	External ID	Descriptor	Value