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Chemical ID: 5408619

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl

Chemical ID:

5408619

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl

InChi [?]:

InChI=1/C24H20ClN5O3S/c1-16-11-12-18(13-21(16)30(32)33)26-22(31)15-34-24-28-27-23(19-9-5-6-10-20(19)25)29(24)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,30,31,23,27,29,32,3,4,6,21,14,2,22,5,28,33,7,12,19,16,34,11,18,17,20,8,13,9,10,15/E:(3,4)(7,8)(32,33)/CRV:30.5/rA:34nCCCCCCCN+OO-NCOCSCNNCNCCCCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;d23;s24;d25;d22s26;s19;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₅O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.33566
Area:	706.564
Solvation:	-8.32843
Coulombic:	-47.3392

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	493.966
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.86
LogP (Chemaxon):	6.01

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