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Chemical ID: 4463552

Cn1c(nnc1SCC(=O)Nc2cccc(c2)[N+](=O)[O-])c3cccc(c3)OC

Chemical ID:

4463552

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cccc(c2)[N+](=O)[O-])c3cccc(c3)OC

InChi [?]:

InChI=1/C18H17N5O4S/c1-22-17(12-5-3-8-15(9-12)27-2)20-21-18(22)28-11-16(24)19-13-6-4-7-14(10-13)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,28,23,14,22,13,15,24,26,17,8,21,12,16,25,9,3,6,11,4,5,2,18,10,19,20,27,7/E:(25,26)/CRV:23.5/rA:28nCNCNNCSCCONCCCCCCN+OO-CCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s3;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.52456
Area:	619.648
Solvation:	-9.96663
Coulombic:	-50.8131

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	399.425
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.21
LogP (Chemaxon):	3.0

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