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Chemical ID: 7430551

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccc(cc3Cl)Cl

Chemical ID:

7430551

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C18H15Cl2N5O4S/c1-24-16(9-29-15-7-2-11(19)8-14(15)20)22-23-18(24)30-10-17(26)21-12-3-5-13(6-4-12)25(27)28/h2-8H,9-10H2,1H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,25,13,17,14,16,24,27,21,8,26,12,15,28,23,3,9,6,30,29,11,4,5,2,18,10,19,20,22,7/E:(3,4)(5,6)(27,28)/CRV:25.5/rA:30nCNCNNCSCCONCCCCCCN+OO-COCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅Cl₂N₅O₄S
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.39625
Area:	701.392
Solvation:	-10.1386
Coulombic:	-51.1745

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.314
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.23
LogP (Chemaxon):	3.78

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