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Chemical ID: 5563033

c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4cc(ccc4[N+](=O)[O-])Cl)Cl

Chemical ID:

5563033

Name [?]:

N-(5-chloro-2-nitro-phenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4cc(ccc4[N+](=O)[O-])Cl)Cl

InChi [?]:

InChI=1/C21H19Cl2N5O3S/c22-13-9-10-18(28(30)31)17(11-13)24-19(29)12-32-21-26-25-20(15-7-3-4-8-16(15)23)27(21)14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,24,29)

InChi Info:

AuxInfo=1/1/N:14,15,1,2,13,16,6,3,25,26,23,18,24,12,5,4,22,27,19,7,10,31,32,21,8,9,11,28,20,29,30,17/E:(1,2)(5,6)(30,31)/CRV:28.5/rA:32nCCCCCCCNNCNCCCCCSCCONCCCCCCN+OO-ClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s12s15;s10;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉Cl₂N₅O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1457
Area:	697.179
Solvation:	-7.28376
Coulombic:	-47.7066

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.379
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.45
LogP (Chemaxon):	5.48

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