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Chemical ID: 4495357

Cc1ccccc1OCc2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)[N+](=O)[O-]

Chemical ID:

4495357

Name [?]:

2-[[4-allyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)-acetamide

SMILES [?]:

Cc1ccccc1OCc2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N5O4S/c1-3-11-25-19(13-30-18-10-5-4-7-15(18)2)23-24-21(25)31-14-20(27)22-16-8-6-9-17(12-16)26(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:17,1,16,4,5,25,3,24,26,6,15,28,9,19,2,23,27,7,10,20,13,22,11,12,14,29,21,30,31,8,18/E:(28,29)/CRV:26.5/rA:31nCCCCCCCOCCNNCNCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.03018
Area:	682.662
Solvation:	-10.0364
Coulombic:	-52.9883

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.489
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.82
LogP (Chemaxon):	3.95

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